1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

C15H17N3O2 — CID 103114800

IUPAC1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cc2c(C(=O)O)nnn2CC2CC2)c1
InChIInChI=1S/C15H17N3O2/c1-10-3-2-4-12(7-10)8-13-14(15(19)20)16-17-18(13)9-11-5-6-11/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyGKRSPBFAXFUUHO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.29
Rot. Bonds5

About 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 103114800) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID103114800
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cc2c(C(=O)O)nnn2CC2CC2)c1
InChIInChI=1S/C15H17N3O2/c1-10-3-2-4-12(7-10)8-13-14(15(19)20)16-17-18(13)9-11-5-6-11/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyGKRSPBFAXFUUHO-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114990
5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103114900
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224892
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
5-cyclopropyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194598
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid (CID 103114800) is 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid is Cc1cccc(Cc2c(C(=O)O)nnn2CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is GKRSPBFAXFUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-3-2-4-12(7-10)8-13-14(15(19)20)16-17-18(13)9-11-5-6-11/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103114800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).