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

C12H22N4O2S — CID 115744429

IUPACN-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)C(O)CNC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C12H22N4O2S/c1-8(2)10(17)5-13-11(18)6-19-12-15-14-7-16(12)9(3)4/h7-10,17H,5-6H2,1-4H3,(H,13,18)
InChIKeyCPGQTGKNGXSJNI-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.08
Rot. Bonds7

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

N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 115744429) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID115744429
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)C(O)CNC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C12H22N4O2S/c1-8(2)10(17)5-13-11(18)6-19-12-15-14-7-16(12)9(3)4/h7-10,17H,5-6H2,1-4H3,(H,13,18)
InChIKeyCPGQTGKNGXSJNI-UHFFFAOYSA-N
XLogP1.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926
N-(2,3-dihydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 66176836
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 80539196
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435
(2S)-3,3-dimethyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 61144774
N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 106122794
N-(3,3-diphenylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352411
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46672571
N-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55634015
N-(2-methylbutan-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124445
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 115744429) is N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)C(O)CNC(=O)CSc1nncn1C(C)C.
What is the InChIKey of N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CPGQTGKNGXSJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-8(2)10(17)5-13-11(18)6-19-12-15-14-7-16(12)9(3)4/h7-10,17H,5-6H2,1-4H3,(H,13,18).
What are the key properties of N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 286.40 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 115744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).