(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide

C17H22N4O2S — CID 8933148

IUPAC(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C17H22N4O2S/c1-12(15(22)18-14-9-5-6-10-14)24-17-20-19-16(23)21(17)11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,18,22)(H,19,23)/t12-/m0/s1
InChIKeyNNXKGWWTBYPEQA-LBPRGKRZSA-N
MW346.46 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide

(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide (PubChem CID 8933148) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
PubChem CID8933148
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C17H22N4O2S/c1-12(15(22)18-14-9-5-6-10-14)24-17-20-19-16(23)21(17)11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,18,22)(H,19,23)/t12-/m0/s1
InChIKeyNNXKGWWTBYPEQA-LBPRGKRZSA-N
XLogP2.16
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27356562
(2R)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 27348048
(2R)-N-(cyclopropylcarbamoyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41487444
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 26167855
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314
N-cyclopentyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3918372
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide
CID 3442015
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979201
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide (CID 8933148) is (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide is C[C@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
The InChIKey is NNXKGWWTBYPEQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12(15(22)18-14-9-5-6-10-14)24-17-20-19-16(23)21(17)11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,18,22)(H,19,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide?
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide has a molecular weight of 346.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide is sourced from PubChem (CID 8933148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).