4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid

C15H18ClN5O2 — CID 167962240

IUPAC4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid
SMILESCn1cnnc1N1CCN(Cc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C15H18ClN5O2/c1-19-10-17-18-15(19)21-6-4-20(5-7-21)9-12-8-11(14(22)23)2-3-13(12)16/h2-3,8,10H,4-7,9H2,1H3,(H,22,23)
InChIKeyKZAJQRTUKSCOIM-UHFFFAOYSA-N
MW335.80 g/mol
LogP1.49
Rot. Bonds4

About 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid

4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 167962240) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid
PubChem CID167962240
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid
SMILESCn1cnnc1N1CCN(Cc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C15H18ClN5O2/c1-19-10-17-18-15(19)21-6-4-20(5-7-21)9-12-8-11(14(22)23)2-3-13(12)16/h2-3,8,10H,4-7,9H2,1H3,(H,22,23)
InChIKeyKZAJQRTUKSCOIM-UHFFFAOYSA-N
XLogP1.49
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
CID 136550574
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
4-chloro-3-ethylbenzoic acid
CID 21412279
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
CID 138003876
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583406
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid (CID 167962240) is 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid is Cn1cnnc1N1CCN(Cc2cc(C(=O)O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is KZAJQRTUKSCOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c1-19-10-17-18-15(19)21-6-4-20(5-7-21)9-12-8-11(14(22)23)2-3-13(12)16/h2-3,8,10H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid?
4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 335.80 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 167962240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).