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

C16H17N5S — CID 663043

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESCc1ccc(C)c(CSc2nnc(-c3cccnc3)n2N)c1
InChIInChI=1S/C16H17N5S/c1-11-5-6-12(2)14(8-11)10-22-16-20-19-15(21(16)17)13-4-3-7-18-9-13/h3-9H,10,17H2,1-2H3
InChIKeyYDSNNWLDMHNDOY-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.96
Rot. Bonds4

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

3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 663043) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID663043
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESCc1ccc(C)c(CSc2nnc(-c3cccnc3)n2N)c1
InChIInChI=1S/C16H17N5S/c1-11-5-6-12(2)14(8-11)10-22-16-20-19-15(21(16)17)13-4-3-7-18-9-13/h3-9H,10,17H2,1-2H3
InChIKeyYDSNNWLDMHNDOY-UHFFFAOYSA-N
XLogP2.96
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 663043) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2N)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is YDSNNWLDMHNDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-5-6-12(2)14(8-11)10-22-16-20-19-15(21(16)17)13-4-3-7-18-9-13/h3-9H,10,17H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 311.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 663043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).