(4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol

C9H15N3OS — CID 130942785

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol
SMILESCc1nnc(C(O)C2CCCS2)n1C
InChIInChI=1S/C9H15N3OS/c1-6-10-11-9(12(6)2)8(13)7-4-3-5-14-7/h7-8,13H,3-5H2,1-2H3
InChIKeyKLNSHVHJEFNRAY-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.05
Rot. Bonds2

About (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol

(4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol (PubChem CID 130942785) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol
PubChem CID130942785
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol
SMILESCc1nnc(C(O)C2CCCS2)n1C
InChIInChI=1S/C9H15N3OS/c1-6-10-11-9(12(6)2)8(13)7-4-3-5-14-7/h7-8,13H,3-5H2,1-2H3
InChIKeyKLNSHVHJEFNRAY-UHFFFAOYSA-N
XLogP1.05
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylimidazol-2-yl)-(thian-2-yl)methanol
CID 80622450
(1-methylpyrazol-3-yl)-(thiolan-2-yl)methanol
CID 103130677
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
CID 114645036
(1-ethylimidazol-2-yl)-(thian-2-yl)methanol
CID 80622339
(1-propylpyrazol-4-yl)-(thiolan-2-yl)methanol
CID 80621601
(4-chloro-1-methylpyrazol-5-yl)-(thian-2-yl)methanol
CID 114645048
2-(1-methylbenzimidazol-2-yl)-1-(thiolan-2-yl)ethanol
CID 80622676
(4-propan-2-yloxyphenyl)-(thiolan-2-yl)methanol
CID 80621973
[cyclobutyl-(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]hydrazine
CID 130899454
(2-fluoro-4,6-dimethylphenyl)-(thiolan-2-yl)methanol
CID 106881138
(2-methylquinolin-6-yl)-(thian-2-yl)methanol
CID 81220603
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanol
CID 80622075

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol (CID 130942785) is (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol is Cc1nnc(C(O)C2CCCS2)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol?
The InChIKey is KLNSHVHJEFNRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6-10-11-9(12(6)2)8(13)7-4-3-5-14-7/h7-8,13H,3-5H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol?
(4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol has a molecular weight of 213.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)-(thiolan-2-yl)methanol is sourced from PubChem (CID 130942785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).