N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide

C14H10Cl2N4O — CID 27077717

IUPACN-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide
SMILESCc1ccc2c(c1)nnn2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2N4O/c1-8-2-5-13-12(6-8)18-19-20(13)14(21)17-9-3-4-10(15)11(16)7-9/h2-7H,1H3,(H,17,21)
InChIKeyAVJOTDMDYXHTSW-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.13
Rot. Bonds1

About N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide

N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide (PubChem CID 27077717) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide
PubChem CID27077717
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide
SMILESCc1ccc2c(c1)nnn2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2N4O/c1-8-2-5-13-12(6-8)18-19-20(13)14(21)17-9-3-4-10(15)11(16)7-9/h2-7H,1H3,(H,17,21)
InChIKeyAVJOTDMDYXHTSW-UHFFFAOYSA-N
XLogP4.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide (CID 27077717) is N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide is Cc1ccc2c(c1)nnn2C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide?
The InChIKey is AVJOTDMDYXHTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-8-2-5-13-12(6-8)18-19-20(13)14(21)17-9-3-4-10(15)11(16)7-9/h2-7H,1H3,(H,17,21).
What are the key properties of N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide?
N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide has a molecular weight of 321.17 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-methylbenzotriazole-1-carboxamide is sourced from PubChem (CID 27077717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).