N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide

C13H15ClN4O — CID 138027536

IUPACN-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide
SMILESCCn1cc(C(=O)N(C)Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H15ClN4O/c1-3-18-9-12(15-16-18)13(19)17(2)8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyFVUNRRRXMJFQLU-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.22
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide

N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide (PubChem CID 138027536) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide
PubChem CID138027536
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC NameN-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide
SMILESCCn1cc(C(=O)N(C)Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H15ClN4O/c1-3-18-9-12(15-16-18)13(19)17(2)8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyFVUNRRRXMJFQLU-UHFFFAOYSA-N
XLogP2.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide
CID 56905401
1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42160017
1-benzyl-N-[(3,4-dichlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 18152841
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 25449687
1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide
CID 56900034
1-benzyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 134003826
1-(2-aminoethyl)-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyltriazole-4-carboxamide
CID 70755136
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
N-[(4-chlorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 86908026
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
N-[(4-chlorophenyl)methyl]-N-methyl-2-methylsulfanylacetamide
CID 112790205
N-benzyl-1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 26406270

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide (CID 138027536) is N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide is CCn1cc(C(=O)N(C)Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide?
The InChIKey is FVUNRRRXMJFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-3-18-9-12(15-16-18)13(19)17(2)8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide?
N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide has a molecular weight of 278.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-ethyl-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 138027536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).