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

C18H25Cl2N5O — CID 119539873

IUPAC[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCC(CNC)C2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C18H24ClN5O.ClH/c1-3-5-16-17(18(25)23-9-8-13(12-23)11-20-2)21-22-24(16)15-7-4-6-14(19)10-15;/h4,6-7,10,13,20H,3,5,8-9,11-12H2,1-2H3;1H
InChIKeyVRYTUABJGIKGCB-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.98
Rot. Bonds6

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

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119539873) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119539873
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCC(CNC)C2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C18H24ClN5O.ClH/c1-3-5-16-17(18(25)23-9-8-13(12-23)11-20-2)21-22-24(16)15-7-4-6-14(19)10-15;/h4,6-7,10,13,20H,3,5,8-9,11-12H2,1-2H3;1H
InChIKeyVRYTUABJGIKGCB-UHFFFAOYSA-N
XLogP2.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645711
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395236
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577915
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
(3S)-1-[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95179936
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119622015
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108
[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542458
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540653

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119539873) is [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CCCc1c(C(=O)N2CCC(CNC)C2)nnn1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is VRYTUABJGIKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O.ClH/c1-3-5-16-17(18(25)23-9-8-13(12-23)11-20-2)21-22-24(16)15-7-4-6-14(19)10-15;/h4,6-7,10,13,20H,3,5,8-9,11-12H2,1-2H3;1H.
What are the key properties of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 398.34 g/mol, XLogP of 2.98, 6 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-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).