N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide

C18H16F2N4O2 — CID 16654263

IUPACN-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H16F2N4O2/c1-12-16(17(25)21-11-13-5-3-2-4-6-13)22-23-24(12)14-7-9-15(10-8-14)26-18(19)20/h2-10,18H,11H2,1H3,(H,21,25)
InChIKeyBOMVPPLTSOQUIB-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.11
Rot. Bonds6

About N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide

N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 16654263) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID16654263
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H16F2N4O2/c1-12-16(17(25)21-11-13-5-3-2-4-6-13)22-23-24(12)14-7-9-15(10-8-14)26-18(19)20/h2-10,18H,11H2,1H3,(H,21,25)
InChIKeyBOMVPPLTSOQUIB-UHFFFAOYSA-N
XLogP3.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17015548
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 86967190
1-[4-(difluoromethoxy)phenyl]-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16654306
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
1-[4-(difluoromethoxy)phenyl]-N-(3-hydroxyphenyl)-5-methyltriazole-4-carboxamide
CID 91885855
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide (CID 16654263) is N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCc2ccccc2)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is BOMVPPLTSOQUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-12-16(17(25)21-11-13-5-3-2-4-6-13)22-23-24(12)14-7-9-15(10-8-14)26-18(19)20/h2-10,18H,11H2,1H3,(H,21,25).
What are the key properties of N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide?
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 16654263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).