(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H19N5OS — CID 7862454

IUPAC(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(C)nnc2S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19N5OS/c1-13-4-10-18(11-5-13)25-15(3)23-24-20(25)27-14(2)19(26)22-17-8-6-16(12-21)7-9-17/h4-11,14H,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyMBTRKDMCLNYJOT-AWEZNQCLSA-N
MW377.47 g/mol
LogP3.88
Rot. Bonds5

About (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7862454) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7862454
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(C)nnc2S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19N5OS/c1-13-4-10-18(11-5-13)25-15(3)23-24-20(25)27-14(2)19(26)22-17-8-6-16(12-21)7-9-17/h4-11,14H,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyMBTRKDMCLNYJOT-AWEZNQCLSA-N
XLogP3.88
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16538125
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 7845231
(2R)-N-(4-cyanophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407792
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3140948
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454294
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893
(2R)-N-cyclohexyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40652851
N-(4-cyanophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 17427781
(2R)-N-(4-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895184
N-(3,5-dichloro-2-pyridinyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16538115
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7862454) is (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(C)nnc2S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MBTRKDMCLNYJOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-4-10-18(11-5-13)25-15(3)23-24-20(25)27-14(2)19(26)22-17-8-6-16(12-21)7-9-17/h4-11,14H,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 377.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).