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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Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
N-(4-methylphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9796249
N-(4-methylphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9817701
N-(5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 10171739
N-(2-methylphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757241
6-(2-chlorophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665851
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
3-(Cinnamylthio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2024171

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).