3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

C15H15N5S — CID 663009

IUPAC3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESCc1ccccc1CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C15H15N5S/c1-11-5-2-3-6-13(11)10-21-15-19-18-14(20(15)16)12-7-4-8-17-9-12/h2-9H,10,16H2,1H3
InChIKeyGMKXAJNJAWGOJD-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.65
Rot. Bonds4

About 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 663009) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID663009
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESCc1ccccc1CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C15H15N5S/c1-11-5-2-3-6-13(11)10-21-15-19-18-14(20(15)16)12-7-4-8-17-9-12/h2-9H,10,16H2,1H3
InChIKeyGMKXAJNJAWGOJD-UHFFFAOYSA-N
XLogP2.65
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 663009) is 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is Cc1ccccc1CSc1nnc(-c2cccnc2)n1N.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is GMKXAJNJAWGOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11-5-2-3-6-13(11)10-21-15-19-18-14(20(15)16)12-7-4-8-17-9-12/h2-9H,10,16H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 297.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).