2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide

C13H12N6OS — CID 30864717

IUPAC2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ncn[nH]2)n1-c1ccccc1
InChIInChI=1S/C13H12N6OS/c1-21-13-14-7-10(11(20)17-12-15-8-16-18-12)19(13)9-5-3-2-4-6-9/h2-8H,1H3,(H2,15,16,17,18,20)
InChIKeyWSJHAVGWPGAVTC-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.96
Rot. Bonds4

About 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide

2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide (PubChem CID 30864717) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide
PubChem CID30864717
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ncn[nH]2)n1-c1ccccc1
InChIInChI=1S/C13H12N6OS/c1-21-13-14-7-10(11(20)17-12-15-8-16-18-12)19(13)9-5-3-2-4-6-9/h2-8H,1H3,(H2,15,16,17,18,20)
InChIKeyWSJHAVGWPGAVTC-UHFFFAOYSA-N
XLogP1.96
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-2-pyridinyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46674108
2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159
N-(6-hydroxy-1H-indazol-3-yl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 167849022
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
N-butan-2-yl-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46813286
N-(4-acetyl-1,3-thiazol-2-yl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 51248191
3-(4-fluorophenyl)-N-(3-hydroxyphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78797233
2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide
CID 30875130
3-methyl-1-phenyl-N-(1H-1,2,4-triazol-5-yl)pyrazole-4-carboxamide
CID 155944724
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
N'-(2-methylsulfanyl-3-phenylimidazole-4-carbonyl)-1H-indole-3-carbohydrazide
CID 30456352
N-(5-chloro-2-methoxyphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 29110340

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide (CID 30864717) is 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide is CSc1ncc(C(=O)Nc2ncn[nH]2)n1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide?
The InChIKey is WSJHAVGWPGAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-21-13-14-7-10(11(20)17-12-15-8-16-18-12)19(13)9-5-3-2-4-6-9/h2-8H,1H3,(H2,15,16,17,18,20).
What are the key properties of 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide?
2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide has a molecular weight of 300.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-N-(1H-1,2,4-triazol-5-yl)imidazole-4-carboxamide is sourced from PubChem (CID 30864717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).