N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide

C12H15F3N6O — CID 56911781

IUPACN-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn[nH]n2)n1
InChIInChI=1S/C12H15F3N6O/c1-7(4-16-11(22)9-5-17-20-18-9)6-21-10(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H,16,22)(H,17,18,20)
InChIKeyYRMBFTONIFICKM-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.39
Rot. Bonds5

About N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide

N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide (PubChem CID 56911781) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide
PubChem CID56911781
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC NameN-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn[nH]n2)n1
InChIInChI=1S/C12H15F3N6O/c1-7(4-16-11(22)9-5-17-20-18-9)6-21-10(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H,16,22)(H,17,18,20)
InChIKeyYRMBFTONIFICKM-UHFFFAOYSA-N
XLogP1.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide (CID 56911781) is N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide is Cc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn[nH]n2)n1.
What is the InChIKey of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide?
The InChIKey is YRMBFTONIFICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c1-7(4-16-11(22)9-5-17-20-18-9)6-21-10(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H,16,22)(H,17,18,20).
What are the key properties of N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide?
N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide has a molecular weight of 316.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 56911781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).