[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C17H23Cl2N5O — CID 119577915

IUPAC[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCNC(C)C2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C17H22ClN5O.ClH/c1-3-5-15-16(17(24)22-9-8-19-12(2)11-22)20-21-23(15)14-7-4-6-13(18)10-14;/h4,6-7,10,12,19H,3,5,8-9,11H2,1-2H3;1H
InChIKeyNKWOFBBXTHKTLR-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.73
Rot. Bonds4

About [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119577915) has the molecular formula C17H23Cl2N5O and a molecular weight of 384.31 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119577915
Molecular FormulaC17H23Cl2N5O
Molecular Weight384.31 g/mol
Exact Mass383.13
IUPAC Name[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCNC(C)C2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C17H22ClN5O.ClH/c1-3-5-15-16(17(24)22-9-8-19-12(2)11-22)20-21-23(15)14-7-4-6-13(18)10-14;/h4,6-7,10,12,19H,3,5,8-9,11H2,1-2H3;1H
InChIKeyNKWOFBBXTHKTLR-UHFFFAOYSA-N
XLogP2.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539873
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645711
(3S)-1-[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95179936
1-(3-chlorophenyl)-N-piperidin-3-yl-5-propyltriazole-4-carboxamide
CID 119426032
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395236
2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119346735
[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400420
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119577915) is [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is CCCc1c(C(=O)N2CCNC(C)C2)nnn1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is NKWOFBBXTHKTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O.ClH/c1-3-5-15-16(17(24)22-9-8-19-12(2)11-22)20-21-23(15)14-7-4-6-13(18)10-14;/h4,6-7,10,12,19H,3,5,8-9,11H2,1-2H3;1H.
What are the key properties of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 384.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119577915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).