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

C13H20N4O2S — CID 114630484

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
SMILESCC1(C)C(O)CC1NC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H20N4O2S/c1-13(2)9(5-10(13)18)15-11(19)6-20-12-16-14-7-17(12)8-3-4-8/h7-10,18H,3-6H2,1-2H3,(H,15,19)
InChIKeyZMQKNHYOTZIRMQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.98
Rot. Bonds5

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

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide (PubChem CID 114630484) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
PubChem CID114630484
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
SMILESCC1(C)C(O)CC1NC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H20N4O2S/c1-13(2)9(5-10(13)18)15-11(19)6-20-12-16-14-7-17(12)8-3-4-8/h7-10,18H,3-6H2,1-2H3,(H,15,19)
InChIKeyZMQKNHYOTZIRMQ-UHFFFAOYSA-N
XLogP0.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.98
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-hydroxycyclohexyl)acetamide
CID 43394599
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 114618581
N-(1-cyanocyclopentyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47138291
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98284692
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 71943957
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
N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17439419
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-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170637
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770898

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide (CID 114630484) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide is CC1(C)C(O)CC1NC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide?
The InChIKey is ZMQKNHYOTZIRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-13(2)9(5-10(13)18)15-11(19)6-20-12-16-14-7-17(12)8-3-4-8/h7-10,18H,3-6H2,1-2H3,(H,15,19).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide has a molecular weight of 296.40 g/mol, XLogP of 0.98, 5 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-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide is sourced from PubChem (CID 114630484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).