3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine

C13H14N6S — CID 20983381

IUPAC3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine
SMILESCc1nn(-c2ccccc2)c(Sc2nncn2C)c1N
InChIInChI=1S/C13H14N6S/c1-9-11(14)12(20-13-16-15-8-18(13)2)19(17-9)10-6-4-3-5-7-10/h3-8H,14H2,1-2H3
InChIKeyZWPJOFSDRFYZST-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.04
Rot. Bonds3

About 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine

3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine (PubChem CID 20983381) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine
PubChem CID20983381
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine
SMILESCc1nn(-c2ccccc2)c(Sc2nncn2C)c1N
InChIInChI=1S/C13H14N6S/c1-9-11(14)12(20-13-16-15-8-18(13)2)19(17-9)10-6-4-3-5-7-10/h3-8H,14H2,1-2H3
InChIKeyZWPJOFSDRFYZST-UHFFFAOYSA-N
XLogP2.04
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine?
The IUPAC name of 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine (CID 20983381) is 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine.
What is the SMILES notation for 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine?
The canonical SMILES for 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine is Cc1nn(-c2ccccc2)c(Sc2nncn2C)c1N.
What is the InChIKey of 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine?
The InChIKey is ZWPJOFSDRFYZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-9-11(14)12(20-13-16-15-8-18(13)2)19(17-9)10-6-4-3-5-7-10/h3-8H,14H2,1-2H3.
What are the key properties of 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine?
3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine has a molecular weight of 286.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine is sourced from PubChem (CID 20983381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).