[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone

C18H22N4O — CID 87052186

IUPAC[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C18H22N4O/c23-18(15-6-2-1-3-7-15)22-11-5-4-8-16(22)17-20-19-13-21(17)12-14-9-10-14/h1-3,6-7,13-14,16H,4-5,8-12H2
InChIKeyQSWWTDGTEBICJR-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.06
Rot. Bonds4

About [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 87052186) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
PubChem CID87052186
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C18H22N4O/c23-18(15-6-2-1-3-7-15)22-11-5-4-8-16(22)17-20-19-13-21(17)12-14-9-10-14/h1-3,6-7,13-14,16H,4-5,8-12H2
InChIKeyQSWWTDGTEBICJR-UHFFFAOYSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052153
1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 163339649
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 87052183
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
CID 163340127
1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
CID 87052229
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 87052185
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
3-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]sulfonylpyridine
CID 87052217
[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052242
[2-[5-ethyl-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 131943189
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone (CID 87052186) is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCCC1c1nncn1CC1CC1.
What is the InChIKey of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is QSWWTDGTEBICJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(15-6-2-1-3-7-15)22-11-5-4-8-16(22)17-20-19-13-21(17)12-14-9-10-14/h1-3,6-7,13-14,16H,4-5,8-12H2.
What are the key properties of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone?
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 310.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 87052186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).