[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

C13H24ClN5O — CID 119470313

IUPAC[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)CCn1cc(C(=O)N2CCNCC2C)nn1.Cl
InChIInChI=1S/C13H23N5O.ClH/c1-10(2)4-6-17-9-12(15-16-17)13(19)18-7-5-14-8-11(18)3;/h9-11,14H,4-8H2,1-3H3;1H
InChIKeyVNGRUGKBWKCLRH-UHFFFAOYSA-N
MW301.82 g/mol
LogP1.18
Rot. Bonds4

About [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119470313) has the molecular formula C13H24ClN5O and a molecular weight of 301.82 g/mol. Its IUPAC name is [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119470313
Molecular FormulaC13H24ClN5O
Molecular Weight301.82 g/mol
Exact Mass301.17
IUPAC Name[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)CCn1cc(C(=O)N2CCNCC2C)nn1.Cl
InChIInChI=1S/C13H23N5O.ClH/c1-10(2)4-6-17-9-12(15-16-17)13(19)18-7-5-14-8-11(18)3;/h9-11,14H,4-8H2,1-3H3;1H
InChIKeyVNGRUGKBWKCLRH-UHFFFAOYSA-N
XLogP1.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589213
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119648925
[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone
CID 167776575
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325
1-(3-methylbutyl)-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
CID 119391025
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 128983112
(4-ethylthiadiazol-5-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470559

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119470313) is [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is CC(C)CCn1cc(C(=O)N2CCNCC2C)nn1.Cl.
What is the InChIKey of [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is VNGRUGKBWKCLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O.ClH/c1-10(2)4-6-17-9-12(15-16-17)13(19)18-7-5-14-8-11(18)3;/h9-11,14H,4-8H2,1-3H3;1H.
What are the key properties of [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 301.82 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119470313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).