1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide

C10H8Cl2N4O — CID 21282594

IUPAC1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(Cc2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C10H8Cl2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
InChIKeyKMIOSMWHWBHDTK-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.73
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide

1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 21282594) has the molecular formula C10H8Cl2N4O and a molecular weight of 271.11 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide
PubChem CID21282594
Molecular FormulaC10H8Cl2N4O
Molecular Weight271.11 g/mol
Exact Mass270.01
IUPAC Name1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(Cc2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C10H8Cl2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
InChIKeyKMIOSMWHWBHDTK-UHFFFAOYSA-N
XLogP1.73
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide (CID 21282594) is 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide is NC(=O)c1cn(Cc2c(Cl)cccc2Cl)nn1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is KMIOSMWHWBHDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide?
1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 271.11 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 21282594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).