5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide

C19H17N7OS — CID 162696685

IUPAC5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CSc2cccn2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C19H17N7OS/c27-19(17-22-15(23-24-17)11-13-5-2-1-3-6-13)21-14-12-28-16-7-4-9-25(16)26-10-8-20-18(14)26/h1-10,14H,11-12H2,(H,21,27)(H,22,23,24)
InChIKeySHVFJHMSTGXYBK-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.28
Rot. Bonds4

About 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696685) has the molecular formula C19H17N7OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696685
Molecular FormulaC19H17N7OS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CSc2cccn2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C19H17N7OS/c27-19(17-22-15(23-24-17)11-13-5-2-1-3-6-13)21-14-12-28-16-7-4-9-25(16)26-10-8-20-18(14)26/h1-10,14H,11-12H2,(H,21,27)(H,22,23,24)
InChIKeySHVFJHMSTGXYBK-UHFFFAOYSA-N
XLogP2.28
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide
CID 162696652
5-[(2-fluorophenyl)methyl]-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951847
5-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952008
5-benzyl-N-[(3R)-8-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952224
5-benzyl-N-[(3R)-8-(3,3-difluoropyrrolidin-1-yl)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952247
5-benzyl-N-[(3R)-8-[(3S)-3-fluoropyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952378
5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162489766
5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-3-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162489767
5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-2-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162489772
5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162489776
5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162489797
N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 25279105

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide (CID 162696685) is 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide is O=C(NC1CSc2cccn2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is SHVFJHMSTGXYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS/c27-19(17-22-15(23-24-17)11-13-5-2-1-3-6-13)21-14-12-28-16-7-4-9-25(16)26-10-8-20-18(14)26/h1-10,14H,11-12H2,(H,21,27)(H,22,23,24).
What are the key properties of 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).