(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol

C10H12N4S — CID 21157134

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
SMILESCc1nnc(C(S)c2ccccn2)n1C
InChIInChI=1S/C10H12N4S/c1-7-12-13-10(14(7)2)9(15)8-5-3-4-6-11-8/h3-6,9,15H,1-2H3
InChIKeyKZFTZILVQXHHSQ-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.54
Rot. Bonds2

About (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol

(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol (PubChem CID 21157134) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
PubChem CID21157134
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
SMILESCc1nnc(C(S)c2ccccn2)n1C
InChIInChI=1S/C10H12N4S/c1-7-12-13-10(14(7)2)9(15)8-5-3-4-6-11-8/h3-6,9,15H,1-2H3
InChIKeyKZFTZILVQXHHSQ-UHFFFAOYSA-N
XLogP1.54
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
CID 21157135
pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol
CID 174476682
3-[(1,2-dimethylindol-3-yl)-pyridin-2-ylmethyl]-1,2-dimethylindole
CID 2949451
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride
CID 3021537
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
2-[1-(disulfanyl)ethyl]pyridine;dihydrochloride
CID 20980722
(6-methyl-2-pyridinyl)-pyridin-2-ylmethanol
CID 121012811
(1S)-1-pyridin-2-ylpropan-1-amine;dihydrochloride
CID 122236499
2-[(1R)-1-[(1R)-1-pyridin-2-ylethyl]sulfanylethyl]pyridine
CID 15893453
(1S)-1-pyridin-2-ylethanol;hydrochloride
CID 71757448

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol (CID 21157134) is (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol is Cc1nnc(C(S)c2ccccn2)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
The InChIKey is KZFTZILVQXHHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7-12-13-10(14(7)2)9(15)8-5-3-4-6-11-8/h3-6,9,15H,1-2H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol has a molecular weight of 220.30 g/mol, XLogP of 1.54, 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)-pyridin-2-ylmethanethiol is sourced from PubChem (CID 21157134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).