3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol

C8H15N3OS — CID 103705685

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1ncnn1C
InChIInChI=1S/C8H15N3OS/c1-6(12)7(2)13-4-8-9-5-10-11(8)3/h5-7,12H,4H2,1-3H3
InChIKeyHMVUPJMUEGNUKM-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.82
Rot. Bonds4

About 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol

3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol (PubChem CID 103705685) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol
PubChem CID103705685
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1ncnn1C
InChIInChI=1S/C8H15N3OS/c1-6(12)7(2)13-4-8-9-5-10-11(8)3/h5-7,12H,4H2,1-3H3
InChIKeyHMVUPJMUEGNUKM-UHFFFAOYSA-N
XLogP0.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472
1-(2-methyl-1,2,4-triazol-3-yl)-3-propan-2-yloxypropan-2-ol
CID 105107171
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791
1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575167
2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propan-1-ol
CID 115773269
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
2-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 112562610
(1S)-1-[4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 79013751
3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-2-ol
CID 107771342

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol (CID 103705685) is 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol is CC(O)C(C)SCc1ncnn1C.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol?
The InChIKey is HMVUPJMUEGNUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-6(12)7(2)13-4-8-9-5-10-11(8)3/h5-7,12H,4H2,1-3H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol?
3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol has a molecular weight of 201.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 103705685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).