2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

C14H13N5S — CID 644679

IUPAC2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCn1c(SCc2ccccn2)nnc1-c1ccncc1
InChIInChI=1S/C14H13N5S/c1-19-13(11-5-8-15-9-6-11)17-18-14(19)20-10-12-4-2-3-7-16-12/h2-9H,10H2,1H3
InChIKeyTYYMYQHZAVSWLR-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.56
Rot. Bonds4

About 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 644679) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID644679
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCn1c(SCc2ccccn2)nnc1-c1ccncc1
InChIInChI=1S/C14H13N5S/c1-19-13(11-5-8-15-9-6-11)17-18-14(19)20-10-12-4-2-3-7-16-12/h2-9H,10H2,1H3
InChIKeyTYYMYQHZAVSWLR-UHFFFAOYSA-N
XLogP2.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 644679) is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is Cn1c(SCc2ccccn2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is TYYMYQHZAVSWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-19-13(11-5-8-15-9-6-11)17-18-14(19)20-10-12-4-2-3-7-16-12/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 283.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 644679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).