2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid

C12H9ClN4O3 — CID 82197850

IUPAC2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
SMILESCOCc1c(C#N)nnn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H9ClN4O3/c1-20-6-11-10(5-14)15-16-17(11)7-2-3-9(13)8(4-7)12(18)19/h2-4H,6H2,1H3,(H,18,19)
InChIKeyFJWODNFGLZWFLO-UHFFFAOYSA-N
MW292.68 g/mol
LogP1.64
Rot. Bonds4

About 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid

2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid (PubChem CID 82197850) has the molecular formula C12H9ClN4O3 and a molecular weight of 292.68 g/mol. Its IUPAC name is 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
PubChem CID82197850
Molecular FormulaC12H9ClN4O3
Molecular Weight292.68 g/mol
Exact Mass292.04
IUPAC Name2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
SMILESCOCc1c(C#N)nnn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H9ClN4O3/c1-20-6-11-10(5-14)15-16-17(11)7-2-3-9(13)8(4-7)12(18)19/h2-4H,6H2,1H3,(H,18,19)
InChIKeyFJWODNFGLZWFLO-UHFFFAOYSA-N
XLogP1.64
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200853
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 28811222
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
CID 82197856
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
5-(methoxymethyl)-1-methyltriazole-4-carbonitrile
CID 82207816
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid (CID 82197850) is 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid is COCc1c(C#N)nnn1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid?
The InChIKey is FJWODNFGLZWFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3/c1-20-6-11-10(5-14)15-16-17(11)7-2-3-9(13)8(4-7)12(18)19/h2-4H,6H2,1H3,(H,18,19).
What are the key properties of 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid?
2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid has a molecular weight of 292.68 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82197850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).