1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

C17H21ClN4OS — CID 42163862

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCCSc1nnc([C@H](C)NC(=O)C2(c3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C17H21ClN4OS/c1-4-24-16-21-20-14(22(16)3)11(2)19-15(23)17(9-10-17)12-5-7-13(18)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)/t11-/m0/s1
InChIKeyPVRWHBNYQNQXKK-NSHDSACASA-N
MW364.90 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 42163862) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID42163862
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCCSc1nnc([C@H](C)NC(=O)C2(c3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C17H21ClN4OS/c1-4-24-16-21-20-14(22(16)3)11(2)19-15(23)17(9-10-17)12-5-7-13(18)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)/t11-/m0/s1
InChIKeyPVRWHBNYQNQXKK-NSHDSACASA-N
XLogP3.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
CID 42433946
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylacetamide
CID 45211869
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
2,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368320
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124550425
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45200826
(E)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 26278243
2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3250296
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
4-chloro-N-[(1S)-1-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352801

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (CID 42163862) is 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is CCSc1nnc([C@H](C)NC(=O)C2(c3ccc(Cl)cc3)CC2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is PVRWHBNYQNQXKK-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-4-24-16-21-20-14(22(16)3)11(2)19-15(23)17(9-10-17)12-5-7-13(18)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)/t11-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 364.90 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 42163862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).