(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

C12H19N5O2S — CID 42410419

IUPAC(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C12H19N5O2S/c1-7(10(18)15-11(19)13-2)20-12-14-9(16-17-12)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,14,16,17)(H2,13,15,18,19)/t7-/m0/s1
InChIKeyACHSGIGDFSXDQE-ZETCQYMHSA-N
MW297.38 g/mol
LogP1.40
Rot. Bonds4

About (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 42410419) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID42410419
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C12H19N5O2S/c1-7(10(18)15-11(19)13-2)20-12-14-9(16-17-12)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,14,16,17)(H2,13,15,18,19)/t7-/m0/s1
InChIKeyACHSGIGDFSXDQE-ZETCQYMHSA-N
XLogP1.40
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42410653
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18141273
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18141096
(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738957
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43212635
(2R)-N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41012744
1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 24591786
(2S)-2-cyclopentylsulfanyl-N-(methylcarbamoyl)propanamide
CID 7398190
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 30410656
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 18170027
(1S)-1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)ethanol
CID 66263854

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (CID 42410419) is (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1n[nH]c(C2CCCC2)n1.
What is the InChIKey of (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is ACHSGIGDFSXDQE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-7(10(18)15-11(19)13-2)20-12-14-9(16-17-12)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,14,16,17)(H2,13,15,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 297.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 42410419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).