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

C19H18Cl2N4O2 — CID 42603171

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-11-18(19(27)22-15-5-3-4-14(9-15)12(2)26)23-24-25(11)10-13-6-7-16(20)17(21)8-13/h3-9,12,26H,10H2,1-2H3,(H,22,27)
InChIKeyVTTBACBYDFMDDJ-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.25
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603171) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603171
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-11-18(19(27)22-15-5-3-4-14(9-15)12(2)26)23-24-25(11)10-13-6-7-16(20)17(21)8-13/h3-9,12,26H,10H2,1-2H3,(H,22,27)
InChIKeyVTTBACBYDFMDDJ-UHFFFAOYSA-N
XLogP4.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)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-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603171) is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(C(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is VTTBACBYDFMDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-11-18(19(27)22-15-5-3-4-14(9-15)12(2)26)23-24-25(11)10-13-6-7-16(20)17(21)8-13/h3-9,12,26H,10H2,1-2H3,(H,22,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 405.29 g/mol, XLogP of 4.25, 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-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).