5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole

C11H21N3 — CID 143141566

IUPAC5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole
SMILESCCCCC(CC)c1nc(C)nn1C
InChIInChI=1S/C11H21N3/c1-5-7-8-10(6-2)11-12-9(3)13-14(11)4/h10H,5-8H2,1-4H3
InChIKeyOBQIARSUSPZMDL-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.81
Rot. Bonds5

About 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole

5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole (PubChem CID 143141566) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole
PubChem CID143141566
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole
SMILESCCCCC(CC)c1nc(C)nn1C
InChIInChI=1S/C11H21N3/c1-5-7-8-10(6-2)11-12-9(3)13-14(11)4/h10H,5-8H2,1-4H3
InChIKeyOBQIARSUSPZMDL-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 53609801
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
2-cyclopentyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 71999747
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
1-(Cyclohexylmethyl)-3-(difluoromethyl)-5-methyl-1,2,4-triazole
CID 68264932
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
1-(2,2-Difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500044
1-(2-Fluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500103
3-(4-Fluorocyclohexyl)-4,5-dimethyl-1,2,4-triazole
CID 142265865
1,3-Dimethyl-5-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1,2,4-triazole
CID 144041880
3-Fluoro-1-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377755
5-Fluoro-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377765

Frequently Asked Questions

What is the IUPAC name of 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole?
The IUPAC name of 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole (CID 143141566) is 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole is CCCCC(CC)c1nc(C)nn1C.
What is the InChIKey of 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole?
The InChIKey is OBQIARSUSPZMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-5-7-8-10(6-2)11-12-9(3)13-14(11)4/h10H,5-8H2,1-4H3.
What are the key properties of 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole?
5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole has a molecular weight of 195.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-3-yl-1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 143141566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).