[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone

C18H22N4O — CID 91914661

IUPAC[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(n3cnnc3C3CC3)CC2)c1
InChIInChI=1S/C18H22N4O/c1-13-3-2-4-15(11-13)18(23)21-9-7-16(8-10-21)22-12-19-20-17(22)14-5-6-14/h2-4,11-12,14,16H,5-10H2,1H3
InChIKeyZCWHYORXYZSTCD-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.94
Rot. Bonds3

About [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone

[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 91914661) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID91914661
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(n3cnnc3C3CC3)CC2)c1
InChIInChI=1S/C18H22N4O/c1-13-3-2-4-15(11-13)18(23)21-9-7-16(8-10-21)22-12-19-20-17(22)14-5-6-14/h2-4,11-12,14,16H,5-10H2,1H3
InChIKeyZCWHYORXYZSTCD-UHFFFAOYSA-N
XLogP2.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 163339005
[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 136524748
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114682944
[4-(3-ethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 110875671
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[4-(methylaminomethyl)piperidin-1-yl]-(3-methylphenyl)methanone;hydrochloride
CID 119545466
(3-methylphenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102766

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone (CID 91914661) is [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(n3cnnc3C3CC3)CC2)c1.
What is the InChIKey of [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is ZCWHYORXYZSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-3-2-4-15(11-13)18(23)21-9-7-16(8-10-21)22-12-19-20-17(22)14-5-6-14/h2-4,11-12,14,16H,5-10H2,1H3.
What are the key properties of [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 310.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 91914661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).