N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C20H19Cl2FN4O — CID 55892065

IUPACN-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H19Cl2FN4O/c1-12(2)26(11-14-4-9-17(21)18(22)10-14)20(28)19-24-13(3)27(25-19)16-7-5-15(23)6-8-16/h4-10,12H,11H2,1-3H3
InChIKeyHQJZXWZYHDQIRN-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.07
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55892065) has the molecular formula C20H19Cl2FN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55892065
Molecular FormulaC20H19Cl2FN4O
Molecular Weight421.30 g/mol
Exact Mass420.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H19Cl2FN4O/c1-12(2)26(11-14-4-9-17(21)18(22)10-14)20(28)19-24-13(3)27(25-19)16-7-5-15(23)6-8-16/h4-10,12H,11H2,1-3H3
InChIKeyHQJZXWZYHDQIRN-UHFFFAOYSA-N
XLogP5.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 55892065) is N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is HQJZXWZYHDQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O/c1-12(2)26(11-14-4-9-17(21)18(22)10-14)20(28)19-24-13(3)27(25-19)16-7-5-15(23)6-8-16/h4-10,12H,11H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 421.30 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55892065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).