N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide

C24H19ClN4O3 — CID 21496169

IUPACN-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide
SMILESO=CNc1cccc(-n2c(CO)nnc2Cc2ccccc2)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C24H19ClN4O3/c25-18-10-5-4-9-17(18)24(32)23-19(26-15-31)11-6-12-20(23)29-21(27-28-22(29)14-30)13-16-7-2-1-3-8-16/h1-12,15,30H,13-14H2,(H,26,31)
InChIKeyPFILXEHUKJXZMH-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.80
Rot. Bonds8

About N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide

N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide (PubChem CID 21496169) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide.

Molecular Properties

Compound NameN-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide
PubChem CID21496169
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC NameN-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide
SMILESO=CNc1cccc(-n2c(CO)nnc2Cc2ccccc2)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C24H19ClN4O3/c25-18-10-5-4-9-17(18)24(32)23-19(26-15-31)11-6-12-20(23)29-21(27-28-22(29)14-30)13-16-7-2-1-3-8-16/h1-12,15,30H,13-14H2,(H,26,31)
InChIKeyPFILXEHUKJXZMH-UHFFFAOYSA-N
XLogP3.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide?
The IUPAC name of N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide (CID 21496169) is N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide.
What is the SMILES notation for N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide?
The canonical SMILES for N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide is O=CNc1cccc(-n2c(CO)nnc2Cc2ccccc2)c1C(=O)c1ccccc1Cl.
What is the InChIKey of N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide?
The InChIKey is PFILXEHUKJXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c25-18-10-5-4-9-17(18)24(32)23-19(26-15-31)11-6-12-20(23)29-21(27-28-22(29)14-30)13-16-7-2-1-3-8-16/h1-12,15,30H,13-14H2,(H,26,31).
What are the key properties of N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide?
N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide has a molecular weight of 446.89 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-benzyl-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-2-(2-chlorobenzoyl)phenyl]formamide is sourced from PubChem (CID 21496169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).