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

C22H23N5OS — CID 7528439

IUPAC(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H23N5OS/c1-4-12-27-20(17-10-7-8-15(2)13-17)25-26-22(27)29-16(3)21(28)24-19-11-6-5-9-18(19)14-23/h5-11,13,16H,4,12H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeySEWVPAIXPJMYFD-INIZCTEOSA-N
MW405.53 g/mol
LogP4.65
Rot. Bonds7

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

(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7528439) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7528439
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H23N5OS/c1-4-12-27-20(17-10-7-8-15(2)13-17)25-26-22(27)29-16(3)21(28)24-19-11-6-5-9-18(19)14-23/h5-11,13,16H,4,12H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeySEWVPAIXPJMYFD-INIZCTEOSA-N
XLogP4.65
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881161
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46622425
(2S)-N-(2-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681868
(2R)-N-(3-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528409
N-(2,5-difluorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419751
N-(methylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141957
methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8882186
N-tert-butyl-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46622424
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1164213
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
(2R)-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8882449

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7528439) is (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1cccc(C)c1.
What is the InChIKey of (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is SEWVPAIXPJMYFD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-4-12-27-20(17-10-7-8-15(2)13-17)25-26-22(27)29-16(3)21(28)24-19-11-6-5-9-18(19)14-23/h5-11,13,16H,4,12H2,1-3H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 405.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7528439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).