1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C18H16ClFN4O2 — CID 46857970

IUPAC1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C18H16ClFN4O2/c1-11-17(18(25)21-10-12-3-6-14(20)7-4-12)22-23-24(11)15-9-13(19)5-8-16(15)26-2/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyDRNSFNZXEKDDJO-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.31
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46857970) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID46857970
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C18H16ClFN4O2/c1-11-17(18(25)21-10-12-3-6-14(20)7-4-12)22-23-24(11)15-9-13(19)5-8-16(15)26-2/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyDRNSFNZXEKDDJO-UHFFFAOYSA-N
XLogP3.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46857997
1-(5-chloro-2-methoxyphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 46857958
4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide
CID 42691004
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858312
1-(5-chloro-2-methoxyphenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 46857957
1-(7-chloroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 162624532
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
N-(5-chloro-2-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7184617
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 71998737
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 46857970) is 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is COc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccc(F)cc2)c1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is DRNSFNZXEKDDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-11-17(18(25)21-10-12-3-6-14(20)7-4-12)22-23-24(11)15-9-13(19)5-8-16(15)26-2/h3-9H,10H2,1-2H3,(H,21,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 374.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46857970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).