(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

C7H12N4OS — CID 142091668

IUPAC(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
SMILESC[C@@H](C(N)=S)C(O)Cn1cncn1
InChIInChI=1S/C7H12N4OS/c1-5(7(8)13)6(12)2-11-4-9-3-10-11/h3-6,12H,2H2,1H3,(H2,8,13)/t5-,6?/m1/s1
InChIKeyRWQLXELGMHAUBQ-LWOQYNTDSA-N
MW200.27 g/mol
LogP-0.44
Rot. Bonds4

About (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide (PubChem CID 142091668) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
PubChem CID142091668
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
SMILESC[C@@H](C(N)=S)C(O)Cn1cncn1
InChIInChI=1S/C7H12N4OS/c1-5(7(8)13)6(12)2-11-4-9-3-10-11/h3-6,12H,2H2,1H3,(H2,8,13)/t5-,6?/m1/s1
InChIKeyRWQLXELGMHAUBQ-LWOQYNTDSA-N
XLogP-0.44
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 21249467
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
2-(1,2,4-triazol-1-yl)butanethioamide;hydrochloride
CID 142638721
2-carbamoyloxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 155012654
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
1-(2,3-dimethylheptyl)-1,2,4-triazole
CID 126695073
2-(2-aminopropanoylamino)-3-(1,2,4-triazol-1-yl)propanoic acid
CID 117063889
N-propan-2-yl-2-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]amino]acetamide
CID 95207497
1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19849797
1-[2-(1-iodoethoxy)ethyl]-1,2,4-triazole
CID 163758057

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide?
The IUPAC name of (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide (CID 142091668) is (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide.
What is the SMILES notation for (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide?
The canonical SMILES for (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide is C[C@@H](C(N)=S)C(O)Cn1cncn1.
What is the InChIKey of (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide?
The InChIKey is RWQLXELGMHAUBQ-LWOQYNTDSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5(7(8)13)6(12)2-11-4-9-3-10-11/h3-6,12H,2H2,1H3,(H2,8,13)/t5-,6?/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide?
(2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide has a molecular weight of 200.27 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide is sourced from PubChem (CID 142091668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).