11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid

C14H9N5O2S — CID 67591169

IUPAC11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Cn1cncn1)sc1ccncc12
InChIInChI=1S/C14H9N5O2S/c20-14(21)9-3-8-10-4-15-2-1-12(10)22-13(8)18-11(9)5-19-7-16-6-17-19/h1-4,6-7H,5H2,(H,20,21)
InChIKeyUWGVWTFMKDBLPC-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.18
Rot. Bonds3

About 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid

11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid (PubChem CID 67591169) has the molecular formula C14H9N5O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid
PubChem CID67591169
Molecular FormulaC14H9N5O2S
Molecular Weight311.33 g/mol
Exact Mass311.05
IUPAC Name11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Cn1cncn1)sc1ccncc12
InChIInChI=1S/C14H9N5O2S/c20-14(21)9-3-8-10-4-15-2-1-12(10)22-13(8)18-11(9)5-19-7-16-6-17-19/h1-4,6-7H,5H2,(H,20,21)
InChIKeyUWGVWTFMKDBLPC-UHFFFAOYSA-N
XLogP2.18
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid with MolForge

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Related Compounds

5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
5-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 61405729
[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 46992667
3-aminothieno[3,2-c]pyridine-2-carboxamide
CID 99989633
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095
5-methyl-2-(4-methylsulfanylphenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazole
CID 56748791
2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 45494701
2,6-bis(1,2,4-triazol-1-ylmethyl)pyridine
CID 102265098

Frequently Asked Questions

What is the IUPAC name of 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid?
The IUPAC name of 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid (CID 67591169) is 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid.
What is the SMILES notation for 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid?
The canonical SMILES for 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid is O=C(O)c1cc2c(nc1Cn1cncn1)sc1ccncc12.
What is the InChIKey of 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid?
The InChIKey is UWGVWTFMKDBLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2S/c20-14(21)9-3-8-10-4-15-2-1-12(10)22-13(8)18-11(9)5-19-7-16-6-17-19/h1-4,6-7H,5H2,(H,20,21).
What are the key properties of 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid?
11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-12-carboxylic acid is sourced from PubChem (CID 67591169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).