[1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

C21H22ClN5O — CID 1480020

IUPAC[1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCc1ccc(-n2cc(C(=O)c3ccc(N4CCN(C)CC4)cc3)nn2)cc1Cl
InChIInChI=1S/C21H22ClN5O/c1-15-3-6-18(13-19(15)22)27-14-20(23-24-27)21(28)16-4-7-17(8-5-16)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyRLUJURYWYUECMW-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.21
Rot. Bonds4

About [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

[1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 1480020) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
PubChem CID1480020
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name[1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCc1ccc(-n2cc(C(=O)c3ccc(N4CCN(C)CC4)cc3)nn2)cc1Cl
InChIInChI=1S/C21H22ClN5O/c1-15-3-6-18(13-19(15)22)27-14-20(23-24-27)21(28)16-4-7-17(8-5-16)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyRLUJURYWYUECMW-UHFFFAOYSA-N
XLogP3.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (CID 1480020) is [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is Cc1ccc(-n2cc(C(=O)c3ccc(N4CCN(C)CC4)cc3)nn2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The InChIKey is RLUJURYWYUECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-15-3-6-18(13-19(15)22)27-14-20(23-24-27)21(28)16-4-7-17(8-5-16)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
[1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 395.89 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylphenyl)triazol-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 1480020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).