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

C15H14N4S — CID 21157135

IUPAC(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
SMILESCc1nnc(C(S)c2ccccn2)n1-c1ccccc1
InChIInChI=1S/C15H14N4S/c1-11-17-18-15(14(20)13-9-5-6-10-16-13)19(11)12-7-3-2-4-8-12/h2-10,14,20H,1H3
InChIKeyXVBXVWSTVCKFBN-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.99
Rot. Bonds3

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

(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol (PubChem CID 21157135) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol.

Molecular Properties

Compound Name(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
PubChem CID21157135
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
SMILESCc1nnc(C(S)c2ccccn2)n1-c1ccccc1
InChIInChI=1S/C15H14N4S/c1-11-17-18-15(14(20)13-9-5-6-10-16-13)19(11)12-7-3-2-4-8-12/h2-10,14,20H,1H3
InChIKeyXVBXVWSTVCKFBN-UHFFFAOYSA-N
XLogP2.99
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.99
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

(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
CID 21157134
3-methyl-1-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 61360765
pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol
CID 174476682
iridium;3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-4H-pyridin-4-ide
CID 58068032
tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
CID 158954413
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
1-pyridin-2-yl-N,N-bis(1-pyridin-2-ylethyl)ethanamine
CID 15806675
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
5-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 82848778
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate
CID 139068037
1-phenyl-N-[(1R)-1-pyridin-2-ylethyl]piperidin-4-amine
CID 106820380

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
The IUPAC name of (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol (CID 21157135) is (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol.
What is the SMILES notation for (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
The canonical SMILES for (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol is Cc1nnc(C(S)c2ccccn2)n1-c1ccccc1.
What is the InChIKey of (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
The InChIKey is XVBXVWSTVCKFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-11-17-18-15(14(20)13-9-5-6-10-16-13)19(11)12-7-3-2-4-8-12/h2-10,14,20H,1H3.
What are the key properties of (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol?
(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol has a molecular weight of 282.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol is sourced from PubChem (CID 21157135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).