(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C17H21N5O — CID 162635585

IUPAC(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCC1CN(C2CC2)CCN1C(=O)c1ccccc1-n1cncn1
InChIInChI=1S/C17H21N5O/c1-13-10-20(14-6-7-14)8-9-21(13)17(23)15-4-2-3-5-16(15)22-12-18-11-19-22/h2-5,11-14H,6-10H2,1H3
InChIKeyRVIRFXWZWGCOQU-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.58
Rot. Bonds3

About (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone

(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 162635585) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID162635585
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCC1CN(C2CC2)CCN1C(=O)c1ccccc1-n1cncn1
InChIInChI=1S/C17H21N5O/c1-13-10-20(14-6-7-14)8-9-21(13)17(23)15-4-2-3-5-16(15)22-12-18-11-19-22/h2-5,11-14H,6-10H2,1H3
InChIKeyRVIRFXWZWGCOQU-UHFFFAOYSA-N
XLogP1.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 135091106
(2,4-dimethylpiperazin-1-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 71877253
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154569468
[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97126729
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172666125
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 164692366
[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97137038
[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97137037
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154563691
N-(3-pyrrolidin-1-ylcyclobutyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 167921131
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 56910760

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 162635585) is (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone is CC1CN(C2CC2)CCN1C(=O)c1ccccc1-n1cncn1.
What is the InChIKey of (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is RVIRFXWZWGCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13-10-20(14-6-7-14)8-9-21(13)17(23)15-4-2-3-5-16(15)22-12-18-11-19-22/h2-5,11-14H,6-10H2,1H3.
What are the key properties of (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 311.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 162635585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).