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

C20H19Cl2N5O3 — CID 42602819

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cc(CO)cc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)c1
InChIInChI=1S/C20H19Cl2N5O3/c1-11-18(25-26-27(11)9-12-3-4-16(21)17(22)7-12)20(30)24-15-6-13(10-28)5-14(8-15)19(29)23-2/h3-8,28H,9-10H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyRTTPZDZAVGOASL-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.05
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42602819) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42602819
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cc(CO)cc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)c1
InChIInChI=1S/C20H19Cl2N5O3/c1-11-18(25-26-27(11)9-12-3-4-16(21)17(22)7-12)20(30)24-15-6-13(10-28)5-14(8-15)19(29)23-2/h3-8,28H,9-10H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyRTTPZDZAVGOASL-UHFFFAOYSA-N
XLogP3.05
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide (CID 42602819) is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide is CNC(=O)c1cc(CO)cc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is RTTPZDZAVGOASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-11-18(25-26-27(11)9-12-3-4-16(21)17(22)7-12)20(30)24-15-6-13(10-28)5-14(8-15)19(29)23-2/h3-8,28H,9-10H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 448.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)-5-(methylcarbamoyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42602819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).