1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide

C19H18Cl2N4O2 — CID 42603047

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(CO)cccc1NC(=O)c1nnn(Cc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C19H18Cl2N4O2/c1-11-14(10-26)4-3-5-17(11)22-19(27)18-12(2)25(24-23-18)9-13-6-7-15(20)16(21)8-13/h3-8,26H,9-10H2,1-2H3,(H,22,27)
InChIKeyCTDNRZCEUOULEN-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.99
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603047) 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-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603047
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(CO)cccc1NC(=O)c1nnn(Cc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C19H18Cl2N4O2/c1-11-14(10-26)4-3-5-17(11)22-19(27)18-12(2)25(24-23-18)9-13-6-7-15(20)16(21)8-13/h3-8,26H,9-10H2,1-2H3,(H,22,27)
InChIKeyCTDNRZCEUOULEN-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide (CID 42603047) is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide is Cc1c(CO)cccc1NC(=O)c1nnn(Cc2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is CTDNRZCEUOULEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-11-14(10-26)4-3-5-17(11)22-19(27)18-12(2)25(24-23-18)9-13-6-7-15(20)16(21)8-13/h3-8,26H,9-10H2,1-2H3,(H,22,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 405.29 g/mol, XLogP of 3.99, 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-(hydroxymethyl)-2-methylphenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).