[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone

C17H22ClN5O — CID 154800007

IUPAC[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3C)CC2)n(C)n1
InChIInChI=1S/C17H22ClN5O/c1-12-10-15(18)5-4-14(12)11-22-6-8-23(9-7-22)17(24)16-19-13(2)20-21(16)3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyIQRIVNTYDSVNTG-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.04
Rot. Bonds3

About [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone

[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone (PubChem CID 154800007) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone
PubChem CID154800007
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3C)CC2)n(C)n1
InChIInChI=1S/C17H22ClN5O/c1-12-10-15(18)5-4-14(12)11-22-6-8-23(9-7-22)17(24)16-19-13(2)20-21(16)3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyIQRIVNTYDSVNTG-UHFFFAOYSA-N
XLogP2.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone (CID 154800007) is [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3C)CC2)n(C)n1.
What is the InChIKey of [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is IQRIVNTYDSVNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12-10-15(18)5-4-14(12)11-22-6-8-23(9-7-22)17(24)16-19-13(2)20-21(16)3/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone?
[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 347.85 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]-(2,5-dimethyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 154800007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).