(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H19ClN4O2S — CID 97064370

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(CO)n1C1CC1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-10(15(23)18-8-11-4-2-3-5-13(11)17)24-16-20-19-14(9-22)21(16)12-6-7-12/h2-5,10,12,22H,6-9H2,1H3,(H,18,23)/t10-/m0/s1
InChIKeyXNFDEFJFYBQKBI-JTQLQIEISA-N
MW366.87 g/mol
LogP2.56
Rot. Bonds7

About (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 97064370) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID97064370
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(CO)n1C1CC1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-10(15(23)18-8-11-4-2-3-5-13(11)17)24-16-20-19-14(9-22)21(16)12-6-7-12/h2-5,10,12,22H,6-9H2,1H3,(H,18,23)/t10-/m0/s1
InChIKeyXNFDEFJFYBQKBI-JTQLQIEISA-N
XLogP2.56
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17404002
(2S)-N-cyclohexyl-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97063662
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8959734
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7360273
(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942597
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4263029
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937518
(2S)-N-benzyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665433
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942115
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
(2R)-N-(2-acetylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41253186
N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 51234017

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 97064370) is (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(CO)n1C1CC1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XNFDEFJFYBQKBI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-10(15(23)18-8-11-4-2-3-5-13(11)17)24-16-20-19-14(9-22)21(16)12-6-7-12/h2-5,10,12,22H,6-9H2,1H3,(H,18,23)/t10-/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 366.87 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 97064370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).