3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole

C11H19F2N3 — CID 57058217

IUPAC3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole
SMILESCCCCCc1nc(C(F)(F)CCC)n[nH]1
InChIInChI=1S/C11H19F2N3/c1-3-5-6-7-9-14-10(16-15-9)11(12,13)8-4-2/h3-8H2,1-2H3,(H,14,15,16)
InChIKeyMYTCRLNDDRZJNC-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.43
Rot. Bonds7

About 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole

3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole (PubChem CID 57058217) has the molecular formula C11H19F2N3 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole
PubChem CID57058217
Molecular FormulaC11H19F2N3
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole
SMILESCCCCCc1nc(C(F)(F)CCC)n[nH]1
InChIInChI=1S/C11H19F2N3/c1-3-5-6-7-9-14-10(16-15-9)11(12,13)8-4-2/h3-8H2,1-2H3,(H,14,15,16)
InChIKeyMYTCRLNDDRZJNC-UHFFFAOYSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethyl-1H-1,2,4-triazole
CID 15520387
3-Heptyl-1H-1,2,4-triazol-5-amine
CID 566931
3-Nonyl-1H-1,2,4-triazol-5-amine
CID 566934
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2783212
5-(difluoromethyl)-3-methyl-1H-1,2,4-triazole
CID 43166739
5-(difluoromethyl)-3-ethyl-1H-1,2,4-triazole
CID 61278542
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2123281
3-Ethyl-5-trifluoromethyl-1,2,4-triazole
CID 20592699
3-methyl-5-propyl-1H-1,2,4-triazole
CID 19014014
5-Undecyl-1h-1,2,4-triazol-3-amine
CID 292323
5-butyl-1H-1,2,4-triazol-3-amine
CID 3614305
5-(difluoromethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
CID 61351269

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole (CID 57058217) is 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole is CCCCCc1nc(C(F)(F)CCC)n[nH]1.
What is the InChIKey of 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole?
The InChIKey is MYTCRLNDDRZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3/c1-3-5-6-7-9-14-10(16-15-9)11(12,13)8-4-2/h3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole?
3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole has a molecular weight of 231.29 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluorobutyl)-5-pentyl-1H-1,2,4-triazole is sourced from PubChem (CID 57058217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).