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

C14H16N6S — CID 20983394

IUPAC[3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccccc2)c(Sc2nncn2C)c1CN
InChIInChI=1S/C14H16N6S/c1-10-12(8-15)13(21-14-17-16-9-19(14)2)20(18-10)11-6-4-3-5-7-11/h3-7,9H,8,15H2,1-2H3
InChIKeyVTHNQFWDUGJBIB-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.92
Rot. Bonds4

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

[3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine (PubChem CID 20983394) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
PubChem CID20983394
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name[3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccccc2)c(Sc2nncn2C)c1CN
InChIInChI=1S/C14H16N6S/c1-10-12(8-15)13(21-14-17-16-9-19(14)2)20(18-10)11-6-4-3-5-7-11/h3-7,9H,8,15H2,1-2H3
InChIKeyVTHNQFWDUGJBIB-UHFFFAOYSA-N
XLogP1.92
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.92
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-yl]methanamine?
The IUPAC name of [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine (CID 20983394) is [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine.
What is the SMILES notation for [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
The canonical SMILES for [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine is Cc1nn(-c2ccccc2)c(Sc2nncn2C)c1CN.
What is the InChIKey of [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
The InChIKey is VTHNQFWDUGJBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-10-12(8-15)13(21-14-17-16-9-19(14)2)20(18-10)11-6-4-3-5-7-11/h3-7,9H,8,15H2,1-2H3.
What are the key properties of [3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
[3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine has a molecular weight of 300.39 g/mol, XLogP of 1.92, 4 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-yl]methanamine is sourced from PubChem (CID 20983394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).