3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium

C112H173N18OS+5 — CID 157143661

IUPAC3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c3nn(C)[n+](C)c3c3c(C)cccc3c2c1C.Cc1cc2c(cc1-c1nc(C)n(C)[n+]1C)oc1ccccc12.Cc1cc2c(cc1-c1nc(C)n(C)[n+]1C)sc1ccccc12.Cc1cc2c3ccccc3n(C)c2cc1-c1nc(C)n(C)[n+]1C.Cc1cncnc1-c1nc(C)n(C)[n+]1C
InChIInChI=1S/C21H24N3.C19H21N4.C18H18N3O.C18H18N3S.C10H14N5.13C2H6/c1-11-9-8-10-16-17(11)21-20(22-24(7)23(21)6)19-15(5)13(3)12(2)14(4)18(16)19;1-12-10-16-14-8-6-7-9-17(14)21(3)18(16)11-15(12)19-20-13(2)22(4)23(19)5;2*1-11-9-15-13-7-5-6-8-16(13)22-17(15)10-14(11)18-19-12(2)20(3)21(18)4;1-7-5-11-6-12-9(7)10-13-8(2)14(3)15(10)4;13*1-2/h8-10H,1-7H3;6-11H,1-5H3;2*5-10H,1-4H3;5-6H,1-4H3;13*1-2H3/q5*+1;;;;;;;;;;;;;
InChIKeyITYSXDGXQCZECE-UHFFFAOYSA-N
MW1819.81 g/mol
LogP28.40
Rot. Bonds4

About 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium

3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium (PubChem CID 157143661) has the molecular formula C112H173N18OS+5 and a molecular weight of 1819.81 g/mol. Its IUPAC name is 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium.

Molecular Properties

Compound Name3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium
PubChem CID157143661
Molecular FormulaC112H173N18OS+5
Molecular Weight1819.81 g/mol
Exact Mass1818.37
IUPAC Name3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c3nn(C)[n+](C)c3c3c(C)cccc3c2c1C.Cc1cc2c(cc1-c1nc(C)n(C)[n+]1C)oc1ccccc12.Cc1cc2c(cc1-c1nc(C)n(C)[n+]1C)sc1ccccc12.Cc1cc2c3ccccc3n(C)c2cc1-c1nc(C)n(C)[n+]1C.Cc1cncnc1-c1nc(C)n(C)[n+]1C
InChIInChI=1S/C21H24N3.C19H21N4.C18H18N3O.C18H18N3S.C10H14N5.13C2H6/c1-11-9-8-10-16-17(11)21-20(22-24(7)23(21)6)19-15(5)13(3)12(2)14(4)18(16)19;1-12-10-16-14-8-6-7-9-17(14)21(3)18(16)11-15(12)19-20-13(2)22(4)23(19)5;2*1-11-9-15-13-7-5-6-8-16(13)22-17(15)10-14(11)18-19-12(2)20(3)21(18)4;1-7-5-11-6-12-9(7)10-13-8(2)14(3)15(10)4;13*1-2/h8-10H,1-7H3;6-11H,1-5H3;2*5-10H,1-4H3;5-6H,1-4H3;13*1-2H3/q5*+1;;;;;;;;;;;;;
InChIKeyITYSXDGXQCZECE-UHFFFAOYSA-N
XLogP28.40
TPSA152.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001819.81
LogP ≤ 528.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium with MolForge

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12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium?
The IUPAC name of 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium (CID 157143661) is 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium.
What is the SMILES notation for 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium?
The canonical SMILES for 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c3nn(C)[n+](C)c3c3c(C)cccc3c2c1C.Cc1cc2c(cc1-c1nc(C)n(C)[n+]1C)oc1ccccc12.Cc1cc2c(cc1-c1nc(C)n(C)[n+]1C)sc1ccccc12.Cc1cc2c3ccccc3n(C)c2cc1-c1nc(C)n(C)[n+]1C.Cc1cncnc1-c1nc(C)n(C)[n+]1C.
What is the InChIKey of 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium?
The InChIKey is ITYSXDGXQCZECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3.C19H21N4.C18H18N3O.C18H18N3S.C10H14N5.13C2H6/c1-11-9-8-10-16-17(11)21-20(22-24(7)23(21)6)19-15(5)13(3)12(2)14(4)18(16)19;1-12-10-16-14-8-6-7-9-17(14)21(3)18(16)11-15(12)19-20-13(2)22(4)23(19)5;2*1-11-9-15-13-7-5-6-8-16(13)22-17(15)10-14(11)18-19-12(2)20(3)21(18)4;1-7-5-11-6-12-9(7)10-13-8(2)14(3)15(10)4;13*1-2/h8-10H,1-7H3;6-11H,1-5H3;2*5-10H,1-4H3;5-6H,1-4H3;13*1-2H3/q5*+1;;;;;;;;;;;;;.
What are the key properties of 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium?
3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium has a molecular weight of 1819.81 g/mol, XLogP of 28.40, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-2-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)carbazole;ethane;1,2,4,5,6,7,11-heptamethylphenanthro[9,10-d]triazol-1-ium;5-methyl-4-(1,2,5-trimethyl-1,2,4-triazol-2-ium-3-yl)pyrimidine;1,2,3-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-1-ium;1,2,3-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-1-ium is sourced from PubChem (CID 157143661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).