1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide

C20H20Cl2N4O2 — CID 42603359

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(C)(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-12-18(19(27)23-15-6-4-5-14(10-15)20(2,3)28)24-25-26(12)11-13-7-8-16(21)17(22)9-13/h4-10,28H,11H2,1-3H3,(H,23,27)
InChIKeyFUXTYYUOCZPALJ-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603359) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603359
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(C)(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-12-18(19(27)23-15-6-4-5-14(10-15)20(2,3)28)24-25-26(12)11-13-7-8-16(21)17(22)9-13/h4-10,28H,11H2,1-3H3,(H,23,27)
InChIKeyFUXTYYUOCZPALJ-UHFFFAOYSA-N
XLogP4.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603359) is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(C(C)(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is FUXTYYUOCZPALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-12-18(19(27)23-15-6-4-5-14(10-15)20(2,3)28)24-25-26(12)11-13-7-8-16(21)17(22)9-13/h4-10,28H,11H2,1-3H3,(H,23,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).