3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate

C18H18N4O5S — CID 122455337

IUPAC3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C18H18N4O5S/c1-14-4-10-18(11-5-14)28(25,26)27-12-2-3-15-13-21(20-19-15)16-6-8-17(9-7-16)22(23)24/h4-11,13H,2-3,12H2,1H3
InChIKeyBDDVFBAHEAWMDW-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.82
Rot. Bonds8

About 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate

3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate (PubChem CID 122455337) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
PubChem CID122455337
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C18H18N4O5S/c1-14-4-10-18(11-5-14)28(25,26)27-12-2-3-15-13-21(20-19-15)16-6-8-17(9-7-16)22(23)24/h4-11,13H,2-3,12H2,1H3
InChIKeyBDDVFBAHEAWMDW-UHFFFAOYSA-N
XLogP2.82
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
CID 162661788
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
N-[[3-methoxy-4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-4-methylbenzenesulfonamide
CID 165437335
[3-hydroxy-2-[4-[(4-nitrophenyl)methyl]triazol-1-yl]propyl] 4-methylbenzenesulfonate
CID 90022480
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole
CID 146015147
3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
CID 87960756
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
2-[4-[4-(2-nitroimidazol-1-yl)-3-oxobutyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 58090794
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate (CID 122455337) is 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is BDDVFBAHEAWMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-14-4-10-18(11-5-14)28(25,26)27-12-2-3-15-13-21(20-19-15)16-6-8-17(9-7-16)22(23)24/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate?
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 402.43 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122455337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).