(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide

C20H18Cl2N4OS — CID 41184018

IUPAC(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
SMILESCc1nnc(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)n1C1CC1
InChIInChI=1S/C20H18Cl2N4OS/c1-12-24-25-20(26(12)17-7-8-17)28-18(13-5-3-2-4-6-13)19(27)23-16-10-14(21)9-15(22)11-16/h2-6,9-11,17-18H,7-8H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyPKPQSFBBCMKYJA-SFHVURJKSA-N
MW433.36 g/mol
LogP5.70
Rot. Bonds6

About (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide (PubChem CID 41184018) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
PubChem CID41184018
Molecular FormulaC20H18Cl2N4OS
Molecular Weight433.36 g/mol
Exact Mass432.06
IUPAC Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
SMILESCc1nnc(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)n1C1CC1
InChIInChI=1S/C20H18Cl2N4OS/c1-12-24-25-20(26(12)17-7-8-17)28-18(13-5-3-2-4-6-13)19(27)23-16-10-14(21)9-15(22)11-16/h2-6,9-11,17-18H,7-8H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyPKPQSFBBCMKYJA-SFHVURJKSA-N
XLogP5.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 16516619
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41081331
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 24578082
N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 46675031
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7416988
3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8723210
3-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 17490022
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 41059482
(2R)-N-(3,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665028
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41102895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide (CID 41184018) is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide is Cc1nnc(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)n1C1CC1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide?
The InChIKey is PKPQSFBBCMKYJA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c1-12-24-25-20(26(12)17-7-8-17)28-18(13-5-3-2-4-6-13)19(27)23-16-10-14(21)9-15(22)11-16/h2-6,9-11,17-18H,7-8H2,1H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide?
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide has a molecular weight of 433.36 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide is sourced from PubChem (CID 41184018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).