1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide

C15H12ClF3N6O — CID 53321552

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide
SMILESCn1cnc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C15H12ClF3N6O/c1-24-7-21-14(23-24)22-13(26)12-6-25(8-20-12)5-9-2-3-11(16)10(4-9)15(17,18)19/h2-4,6-8H,5H2,1H3,(H,22,23,26)
InChIKeyVUOVMAJLKDASEV-UHFFFAOYSA-N
MW384.75 g/mol
LogP2.98
Rot. Bonds4

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide (PubChem CID 53321552) has the molecular formula C15H12ClF3N6O and a molecular weight of 384.75 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide
PubChem CID53321552
Molecular FormulaC15H12ClF3N6O
Molecular Weight384.75 g/mol
Exact Mass384.07
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide
SMILESCn1cnc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C15H12ClF3N6O/c1-24-7-21-14(23-24)22-13(26)12-6-25(8-20-12)5-9-2-3-11(16)10(4-9)15(17,18)19/h2-4,6-8H,5H2,1H3,(H,22,23,26)
InChIKeyVUOVMAJLKDASEV-UHFFFAOYSA-N
XLogP2.98
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide (CID 53321552) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide is Cn1cnc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide?
The InChIKey is VUOVMAJLKDASEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N6O/c1-24-7-21-14(23-24)22-13(26)12-6-25(8-20-12)5-9-2-3-11(16)10(4-9)15(17,18)19/h2-4,6-8H,5H2,1H3,(H,22,23,26).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide has a molecular weight of 384.75 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1-methyl-1,2,4-triazol-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 53321552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).