3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride

C17H18ClN5O2 — CID 25112334

IUPAC3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride
SMILESCc1ccc(C(=O)O)cc1-n1cc(-c2cnc(C3CC3)n2C)nn1.Cl
InChIInChI=1S/C17H17N5O2.ClH/c1-10-3-4-12(17(23)24)7-14(10)22-9-13(19-20-22)15-8-18-16(21(15)2)11-5-6-11;/h3-4,7-9,11H,5-6H2,1-2H3,(H,23,24);1H
InChIKeyUYIZHYJSFCNFID-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.97
Rot. Bonds4

About 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride

3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride (PubChem CID 25112334) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride
PubChem CID25112334
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride
SMILESCc1ccc(C(=O)O)cc1-n1cc(-c2cnc(C3CC3)n2C)nn1.Cl
InChIInChI=1S/C17H17N5O2.ClH/c1-10-3-4-12(17(23)24)7-14(10)22-9-13(19-20-22)15-8-18-16(21(15)2)11-5-6-11;/h3-4,7-9,11H,5-6H2,1-2H3,(H,23,24);1H
InChIKeyUYIZHYJSFCNFID-UHFFFAOYSA-N
XLogP2.97
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride (CID 25112334) is 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride is Cc1ccc(C(=O)O)cc1-n1cc(-c2cnc(C3CC3)n2C)nn1.Cl.
What is the InChIKey of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride?
The InChIKey is UYIZHYJSFCNFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2.ClH/c1-10-3-4-12(17(23)24)7-14(10)22-9-13(19-20-22)15-8-18-16(21(15)2)11-5-6-11;/h3-4,7-9,11H,5-6H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride?
3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride has a molecular weight of 359.82 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 25112334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).