1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid

C11H6Cl2N4O2 — CID 82206330

IUPAC1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
SMILESN#CCn1nnc(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H6Cl2N4O2/c12-7-2-1-6(5-8(7)13)10-9(11(18)19)15-16-17(10)4-3-14/h1-2,5H,4H2,(H,18,19)
InChIKeyAPDIGNXSOBRETH-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.47
Rot. Bonds3

About 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid

1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid (PubChem CID 82206330) has the molecular formula C11H6Cl2N4O2 and a molecular weight of 297.10 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
PubChem CID82206330
Molecular FormulaC11H6Cl2N4O2
Molecular Weight297.10 g/mol
Exact Mass295.99
IUPAC Name1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
SMILESN#CCn1nnc(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H6Cl2N4O2/c12-7-2-1-6(5-8(7)13)10-9(11(18)19)15-16-17(10)4-3-14/h1-2,5H,4H2,(H,18,19)
InChIKeyAPDIGNXSOBRETH-UHFFFAOYSA-N
XLogP2.47
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid (CID 82206330) is 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid is N#CCn1nnc(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
The InChIKey is APDIGNXSOBRETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N4O2/c12-7-2-1-6(5-8(7)13)10-9(11(18)19)15-16-17(10)4-3-14/h1-2,5H,4H2,(H,18,19).
What are the key properties of 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid?
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid has a molecular weight of 297.10 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).