1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one

C12H21N3O — CID 115779985

IUPAC1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1ncnn1CCC
InChIInChI=1S/C12H21N3O/c1-3-5-6-7-11(16)9-12-13-10-14-15(12)8-4-2/h10H,3-9H2,1-2H3
InChIKeyBAJXCMISXIUTMJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.38
Rot. Bonds8

About 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one

1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one (PubChem CID 115779985) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one.

Molecular Properties

Compound Name1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
PubChem CID115779985
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1ncnn1CCC
InChIInChI=1S/C12H21N3O/c1-3-5-6-7-11(16)9-12-13-10-14-15(12)8-4-2/h10H,3-9H2,1-2H3
InChIKeyBAJXCMISXIUTMJ-UHFFFAOYSA-N
XLogP2.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116553018

Frequently Asked Questions

What is the IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one?
The IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one (CID 115779985) is 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one.
What is the SMILES notation for 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one?
The canonical SMILES for 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one is CCCCCC(=O)Cc1ncnn1CCC.
What is the InChIKey of 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one?
The InChIKey is BAJXCMISXIUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-5-6-7-11(16)9-12-13-10-14-15(12)8-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one?
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one is sourced from PubChem (CID 115779985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).