1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea

C15H19N7OS — CID 118776868

IUPAC1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
SMILESCc1c(NC(=O)NCCSc2nncn2C)cc2[nH]cnc2c1C
InChIInChI=1S/C15H19N7OS/c1-9-10(2)13-12(17-7-18-13)6-11(9)20-14(23)16-4-5-24-15-21-19-8-22(15)3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,16,20,23)
InChIKeyNGWAVEMUCAJCLH-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.22
Rot. Bonds5

About 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea

1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea (PubChem CID 118776868) has the molecular formula C15H19N7OS and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
PubChem CID118776868
Molecular FormulaC15H19N7OS
Molecular Weight345.43 g/mol
Exact Mass345.14
IUPAC Name1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
SMILESCc1c(NC(=O)NCCSc2nncn2C)cc2[nH]cnc2c1C
InChIInChI=1S/C15H19N7OS/c1-9-10(2)13-12(17-7-18-13)6-11(9)20-14(23)16-4-5-24-15-21-19-8-22(15)3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,16,20,23)
InChIKeyNGWAVEMUCAJCLH-UHFFFAOYSA-N
XLogP2.22
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
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2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
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4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709
(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
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N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90502477

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The IUPAC name of 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea (CID 118776868) is 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea.
What is the SMILES notation for 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The canonical SMILES for 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea is Cc1c(NC(=O)NCCSc2nncn2C)cc2[nH]cnc2c1C.
What is the InChIKey of 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The InChIKey is NGWAVEMUCAJCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7OS/c1-9-10(2)13-12(17-7-18-13)6-11(9)20-14(23)16-4-5-24-15-21-19-8-22(15)3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,16,20,23).
What are the key properties of 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea has a molecular weight of 345.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea is sourced from PubChem (CID 118776868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).