2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide

C13H22N4O2S — CID 103770898

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide
SMILESCC(C)CC(O)CNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H22N4O2S/c1-9(2)5-11(18)6-14-12(19)7-20-13-16-15-8-17(13)10-3-4-10/h8-11,18H,3-7H2,1-2H3,(H,14,19)
InChIKeyTXUBUHWIGCJLGF-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.23
Rot. Bonds8

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide (PubChem CID 103770898) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide
PubChem CID103770898
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide
SMILESCC(C)CC(O)CNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H22N4O2S/c1-9(2)5-11(18)6-14-12(19)7-20-13-16-15-8-17(13)10-3-4-10/h8-11,18H,3-7H2,1-2H3,(H,14,19)
InChIKeyTXUBUHWIGCJLGF-UHFFFAOYSA-N
XLogP1.23
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide
CID 107300528
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877541
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 114618581
N-(2,3-dihydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 66176836
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 43417624
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170637
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 47138457
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801252
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103825067
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide (CID 103770898) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide is CC(C)CC(O)CNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide?
The InChIKey is TXUBUHWIGCJLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)5-11(18)6-14-12(19)7-20-13-16-15-8-17(13)10-3-4-10/h8-11,18H,3-7H2,1-2H3,(H,14,19).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide has a molecular weight of 298.41 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide is sourced from PubChem (CID 103770898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).