(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H25ClN4O3S — CID 2383681

IUPAC(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)nnc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H25ClN4O3S/c1-4-35-24-13-11-23(12-14-24)32-25(20-8-5-9-21(28)15-20)30-31-27(32)36-18(3)26(34)29-22-10-6-7-19(16-22)17(2)33/h5-16,18H,4H2,1-3H3,(H,29,34)/t18-/m0/s1
InChIKeyIVRKDFASWWIHMA-SFHVURJKSA-N
MW521.04 g/mol
LogP6.31
Rot. Bonds9

About (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2383681) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2383681
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)nnc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H25ClN4O3S/c1-4-35-24-13-11-23(12-14-24)32-25(20-8-5-9-21(28)15-20)30-31-27(32)36-18(3)26(34)29-22-10-6-7-19(16-22)17(2)33/h5-16,18H,4H2,1-3H3,(H,29,34)/t18-/m0/s1
InChIKeyIVRKDFASWWIHMA-SFHVURJKSA-N
XLogP6.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)propanamide
CID 24557800
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040512
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7961899
(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547704
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46674784
2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006617
(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1328956
N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2923954
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2383681) is (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)nnc2-c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IVRKDFASWWIHMA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-4-35-24-13-11-23(12-14-24)32-25(20-8-5-9-21(28)15-20)30-31-27(32)36-18(3)26(34)29-22-10-6-7-19(16-22)17(2)33/h5-16,18H,4H2,1-3H3,(H,29,34)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 521.04 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2383681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).