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

C12H20N4O2S — CID 107300528

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide
SMILESCC(O)CCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-9(17)3-2-6-13-11(18)7-19-12-15-14-8-16(12)10-4-5-10/h8-10,17H,2-7H2,1H3,(H,13,18)
InChIKeyYKQWWEFMEGUPBH-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.98
Rot. Bonds8

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

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide (PubChem CID 107300528) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide
PubChem CID107300528
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide
SMILESCC(O)CCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-9(17)3-2-6-13-11(18)7-19-12-15-14-8-16(12)10-4-5-10/h8-10,17H,2-7H2,1H3,(H,13,18)
InChIKeyYKQWWEFMEGUPBH-UHFFFAOYSA-N
XLogP0.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 43417624
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-hydroxy-4-methylpentyl)acetamide
CID 103770898
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41269841
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 114618581
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-hydroxypropyl)-N-methylacetamide
CID 62334381
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-(3-cyclopentylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 134050125

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide (CID 107300528) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide is CC(O)CCCNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide?
The InChIKey is YKQWWEFMEGUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(17)3-2-6-13-11(18)7-19-12-15-14-8-16(12)10-4-5-10/h8-10,17H,2-7H2,1H3,(H,13,18).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide has a molecular weight of 284.39 g/mol, XLogP of 0.98, 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-(4-hydroxypentyl)acetamide is sourced from PubChem (CID 107300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).