2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

C23H25N5OS — CID 42982063

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C23H25N5OS/c1-3-27-21(17-19-11-6-4-7-12-19)25-26-23(27)30-18(2)22(29)28(16-10-15-24)20-13-8-5-9-14-20/h4-9,11-14,18H,3,10,16-17H2,1-2H3
InChIKeyCUGZDKILVNFHFD-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.32
Rot. Bonds9

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 42982063) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID42982063
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C23H25N5OS/c1-3-27-21(17-19-11-6-4-7-12-19)25-26-23(27)30-18(2)22(29)28(16-10-15-24)20-13-8-5-9-14-20/h4-9,11-14,18H,3,10,16-17H2,1-2H3
InChIKeyCUGZDKILVNFHFD-UHFFFAOYSA-N
XLogP4.32
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide with MolForge

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Related Compounds

(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7420219
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112782143
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827143
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 7681739
(2S)-N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7812820

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (CID 42982063) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is CUGZDKILVNFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-27-21(17-19-11-6-4-7-12-19)25-26-23(27)30-18(2)22(29)28(16-10-15-24)20-13-8-5-9-14-20/h4-9,11-14,18H,3,10,16-17H2,1-2H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 419.55 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 42982063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).