12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C19H18N6S2 — CID 51285644

IUPAC12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCCn1c(Sc2nc(C)nc3sc4c(c23)CCC4)nnc1-c1ccncc1
InChIInChI=1S/C19H18N6S2/c1-3-25-16(12-7-9-20-10-8-12)23-24-19(25)27-18-15-13-5-4-6-14(13)26-17(15)21-11(2)22-18/h7-10H,3-6H2,1-2H3
InChIKeyCWBVUOWATXJPFL-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.31
Rot. Bonds4

About 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 51285644) has the molecular formula C19H18N6S2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID51285644
Molecular FormulaC19H18N6S2
Molecular Weight394.53 g/mol
Exact Mass394.10
IUPAC Name12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCCn1c(Sc2nc(C)nc3sc4c(c23)CCC4)nnc1-c1ccncc1
InChIInChI=1S/C19H18N6S2/c1-3-25-16(12-7-9-20-10-8-12)23-24-19(25)27-18-15-13-5-4-6-14(13)26-17(15)21-11(2)22-18/h7-10H,3-6H2,1-2H3
InChIKeyCWBVUOWATXJPFL-UHFFFAOYSA-N
XLogP4.31
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275310
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275285
10-methyl-12-pyrimidin-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 9332712
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9333518
(7S)-2,7-dimethyl-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2099466
2-(4-fluorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9333751
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133426986
N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 4840799
2-(3-methylphenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9335332
3-tert-butyl-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369608
10-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29463547
5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 9336948

Frequently Asked Questions

What is the IUPAC name of 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 51285644) is 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is CCn1c(Sc2nc(C)nc3sc4c(c23)CCC4)nnc1-c1ccncc1.
What is the InChIKey of 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is CWBVUOWATXJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S2/c1-3-25-16(12-7-9-20-10-8-12)23-24-19(25)27-18-15-13-5-4-6-14(13)26-17(15)21-11(2)22-18/h7-10H,3-6H2,1-2H3.
What are the key properties of 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 394.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 51285644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).