2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide

C23H25ClN6OS — CID 4878249

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C23H25ClN6OS/c1-15(2)16(3)26-22(31)13-32-23-28-27-21(30(23)19-10-6-4-8-17(19)24)12-29-14-25-18-9-5-7-11-20(18)29/h4-11,14-16H,12-13H2,1-3H3,(H,26,31)
InChIKeyLAECIBVZVWBZDN-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.57
Rot. Bonds8

About 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 4878249) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID4878249
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C23H25ClN6OS/c1-15(2)16(3)26-22(31)13-32-23-28-27-21(30(23)19-10-6-4-8-17(19)24)12-29-14-25-18-9-5-7-11-20(18)29/h4-11,14-16H,12-13H2,1-3H3,(H,26,31)
InChIKeyLAECIBVZVWBZDN-UHFFFAOYSA-N
XLogP4.57
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 4840204
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2087298
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 41184962
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3936640
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
N-butan-2-yl-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23802398
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide (CID 4878249) is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide is CC(C)C(C)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is LAECIBVZVWBZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-15(2)16(3)26-22(31)13-32-23-28-27-21(30(23)19-10-6-4-8-17(19)24)12-29-14-25-18-9-5-7-11-20(18)29/h4-11,14-16H,12-13H2,1-3H3,(H,26,31).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 469.01 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 4878249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).