(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H12ClN5OS — CID 42116808

IUPAC(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H12ClN5OS/c1-7(21-13-16-8(2)18-19-13)12(20)17-10-4-3-9(6-15)11(14)5-10/h3-5,7H,1-2H3,(H,17,20)(H,16,18,19)/t7-/m1/s1
InChIKeyVWONSOPWCVAUEY-SSDOTTSWSA-N
MW321.79 g/mol
LogP2.76
Rot. Bonds4

About (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42116808) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42116808
Molecular FormulaC13H12ClN5OS
Molecular Weight321.79 g/mol
Exact Mass321.05
IUPAC Name(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H12ClN5OS/c1-7(21-13-16-8(2)18-19-13)12(20)17-10-4-3-9(6-15)11(14)5-10/h3-5,7H,1-2H3,(H,17,20)(H,16,18,19)/t7-/m1/s1
InChIKeyVWONSOPWCVAUEY-SSDOTTSWSA-N
XLogP2.76
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600609
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CID 16620312
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345887
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554371
N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 24500003
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345279
(2S)-N-(3-chloro-4-cyanophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8935034
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42116808) is (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n[nH]1.
What is the InChIKey of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VWONSOPWCVAUEY-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c1-7(21-13-16-8(2)18-19-13)12(20)17-10-4-3-9(6-15)11(14)5-10/h3-5,7H,1-2H3,(H,17,20)(H,16,18,19)/t7-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 321.79 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42116808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).