[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

C18H23Cl2N5O — CID 120571479

IUPAC[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1C.Cl
InChIInChI=1S/C18H22ClN5O.ClH/c1-11-12(2)23(10-9-20-11)18(25)16-21-17(13-7-8-13)24(22-16)15-6-4-3-5-14(15)19;/h3-6,11-13,20H,7-10H2,1-2H3;1H
InChIKeyIRRDXBRWTGSLFE-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.04
Rot. Bonds3

About [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120571479) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120571479
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1C.Cl
InChIInChI=1S/C18H22ClN5O.ClH/c1-11-12(2)23(10-9-20-11)18(25)16-21-17(13-7-8-13)24(22-16)15-6-4-3-5-14(15)19;/h3-6,11-13,20H,7-10H2,1-2H3;1H
InChIKeyIRRDXBRWTGSLFE-UHFFFAOYSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
CID 120657951
(3R)-4-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133516
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257385
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 120807364
1-(2-chlorophenyl)-5-cyclopropyl-N-(3-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxamide
CID 120556967
2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198680
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 120571479) is [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1NCCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1C.Cl.
What is the InChIKey of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is IRRDXBRWTGSLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O.ClH/c1-11-12(2)23(10-9-20-11)18(25)16-21-17(13-7-8-13)24(22-16)15-6-4-3-5-14(15)19;/h3-6,11-13,20H,7-10H2,1-2H3;1H.
What are the key properties of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 396.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120571479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).