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

C15H15N5OS — CID 936130

IUPAC3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESCOc1cccc(CSc2nnc(-c3ccncc3)n2N)c1
InChIInChI=1S/C15H15N5OS/c1-21-13-4-2-3-11(9-13)10-22-15-19-18-14(20(15)16)12-5-7-17-8-6-12/h2-9H,10,16H2,1H3
InChIKeyMFUIQPHZEWQQFZ-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.35
Rot. Bonds5

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

3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine (PubChem CID 936130) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
PubChem CID936130
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESCOc1cccc(CSc2nnc(-c3ccncc3)n2N)c1
InChIInChI=1S/C15H15N5OS/c1-21-13-4-2-3-11(9-13)10-22-15-19-18-14(20(15)16)12-5-7-17-8-6-12/h2-9H,10,16H2,1H3
InChIKeyMFUIQPHZEWQQFZ-UHFFFAOYSA-N
XLogP2.35
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine (CID 936130) is 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine is COc1cccc(CSc2nnc(-c3ccncc3)n2N)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The InChIKey is MFUIQPHZEWQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-21-13-4-2-3-11(9-13)10-22-15-19-18-14(20(15)16)12-5-7-17-8-6-12/h2-9H,10,16H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine has a molecular weight of 313.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 936130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).