3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C18H17ClN6OS — CID 2686070

IUPAC3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESNn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H17ClN6OS/c19-13-7-2-1-6-12(13)16-22-23-18(25(16)20)27-11-5-10-24-15-9-4-3-8-14(15)21-17(24)26/h1-4,6-9H,5,10-11,20H2,(H,21,26)
InChIKeyHDMARVQBQMCWRC-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.14
Rot. Bonds6

About 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 2686070) has the molecular formula C18H17ClN6OS and a molecular weight of 400.90 g/mol. Its IUPAC name is 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID2686070
Molecular FormulaC18H17ClN6OS
Molecular Weight400.90 g/mol
Exact Mass400.09
IUPAC Name3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESNn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H17ClN6OS/c19-13-7-2-1-6-12(13)16-22-23-18(25(16)20)27-11-5-10-24-15-9-4-3-8-14(15)21-17(24)26/h1-4,6-9H,5,10-11,20H2,(H,21,26)
InChIKeyHDMARVQBQMCWRC-UHFFFAOYSA-N
XLogP3.14
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 9119985
3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9113738
3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9116573
3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 16541162
3-[3-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 16511564
3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one
CID 18194733
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 106678742
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
3-(2-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861342
3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 16503618
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 166208775

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 2686070) is 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is Nn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is HDMARVQBQMCWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6OS/c19-13-7-2-1-6-12(13)16-22-23-18(25(16)20)27-11-5-10-24-15-9-4-3-8-14(15)21-17(24)26/h1-4,6-9H,5,10-11,20H2,(H,21,26).
What are the key properties of 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 400.90 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2686070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).