1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine

C13H16N6S — CID 50898192

IUPAC1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine
SMILESCc1nnc(-c2cnn(C)c2N)n1CCc1cccs1
InChIInChI=1S/C13H16N6S/c1-9-16-17-13(11-8-15-18(2)12(11)14)19(9)6-5-10-4-3-7-20-10/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyZRZJMVDCUUSWAS-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.87
Rot. Bonds4

About 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine

1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine (PubChem CID 50898192) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine
PubChem CID50898192
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine
SMILESCc1nnc(-c2cnn(C)c2N)n1CCc1cccs1
InChIInChI=1S/C13H16N6S/c1-9-16-17-13(11-8-15-18(2)12(11)14)19(9)6-5-10-4-3-7-20-10/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyZRZJMVDCUUSWAS-UHFFFAOYSA-N
XLogP1.87
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine?
The IUPAC name of 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine (CID 50898192) is 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine is Cc1nnc(-c2cnn(C)c2N)n1CCc1cccs1.
What is the InChIKey of 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine?
The InChIKey is ZRZJMVDCUUSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-9-16-17-13(11-8-15-18(2)12(11)14)19(9)6-5-10-4-3-7-20-10/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine?
1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine has a molecular weight of 288.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]pyrazol-5-amine is sourced from PubChem (CID 50898192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).