(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H17ClN4O2S — CID 2614209

IUPAC(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(S[C@@H](C)C(N)=O)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-11(16(20)24)26-18-22-21-17(12-6-4-3-5-7-12)23(18)13-8-9-15(25-2)14(19)10-13/h3-11H,1-2H3,(H2,20,24)/t11-/m0/s1
InChIKeyMDIBUZAJBBOMLL-NSHDSACASA-N
MW388.88 g/mol
LogP3.56
Rot. Bonds6

About (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2614209) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2614209
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(S[C@@H](C)C(N)=O)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-11(16(20)24)26-18-22-21-17(12-6-4-3-5-7-12)23(18)13-8-9-15(25-2)14(19)10-13/h3-11H,1-2H3,(H2,20,24)/t11-/m0/s1
InChIKeyMDIBUZAJBBOMLL-NSHDSACASA-N
XLogP3.56
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609270
2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4815305
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089840
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 27318372
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4879261
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 21156785
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 10476947
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 112775507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2614209) is (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-n2c(S[C@@H](C)C(N)=O)nnc2-c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MDIBUZAJBBOMLL-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-11(16(20)24)26-18-22-21-17(12-6-4-3-5-7-12)23(18)13-8-9-15(25-2)14(19)10-13/h3-11H,1-2H3,(H2,20,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 388.88 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2614209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).