2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

C23H18ClN7O2S — CID 17337645

IUPAC2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C23H18ClN7O2S/c1-33-20-12-11-15(24)13-18(20)25-21(32)14-34-23-28-27-22(30(23)16-7-3-2-4-8-16)31-19-10-6-5-9-17(19)26-29-31/h2-13H,14H2,1H3,(H,25,32)
InChIKeyRTEFUARKESOPFB-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.39
Rot. Bonds7

About 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 17337645) has the molecular formula C23H18ClN7O2S and a molecular weight of 491.96 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID17337645
Molecular FormulaC23H18ClN7O2S
Molecular Weight491.96 g/mol
Exact Mass491.09
IUPAC Name2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C23H18ClN7O2S/c1-33-20-12-11-15(24)13-18(20)25-21(32)14-34-23-28-27-22(30(23)16-7-3-2-4-8-16)31-19-10-6-5-9-17(19)26-29-31/h2-13H,14H2,1H3,(H,25,32)
InChIKeyRTEFUARKESOPFB-UHFFFAOYSA-N
XLogP4.39
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013000
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867107
N-(5-chloro-2-methoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 1440945
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide
CID 17337679
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143270
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 35540790
N-(2-methoxyphenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4076594
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645471
N-(5-chloro-2-methoxyphenyl)-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 30970669
N-(5-chloro-2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755341

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 17337645) is 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is RTEFUARKESOPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2S/c1-33-20-12-11-15(24)13-18(20)25-21(32)14-34-23-28-27-22(30(23)16-7-3-2-4-8-16)31-19-10-6-5-9-17(19)26-29-31/h2-13H,14H2,1H3,(H,25,32).
What are the key properties of 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 491.96 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 17337645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).