1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole

C14H25F2N3 — CID 155313395

IUPAC1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole
SMILESCCCCCc1c(C(F)(F)CC)nnn1CCCC
InChIInChI=1S/C14H25F2N3/c1-4-7-9-10-12-13(14(15,16)6-3)17-18-19(12)11-8-5-2/h4-11H2,1-3H3
InChIKeyVEDAWAZRBYJTAX-UHFFFAOYSA-N
MW273.37 g/mol
LogP4.31
Rot. Bonds9

About 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole

1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole (PubChem CID 155313395) has the molecular formula C14H25F2N3 and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole.

Molecular Properties

Compound Name1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole
PubChem CID155313395
Molecular FormulaC14H25F2N3
Molecular Weight273.37 g/mol
Exact Mass273.20
IUPAC Name1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole
SMILESCCCCCc1c(C(F)(F)CC)nnn1CCCC
InChIInChI=1S/C14H25F2N3/c1-4-7-9-10-12-13(14(15,16)6-3)17-18-19(12)11-8-5-2/h4-11H2,1-3H3
InChIKeyVEDAWAZRBYJTAX-UHFFFAOYSA-N
XLogP4.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
CID 87804159
5-butyl-4-tert-butyl-1-ethyltriazole
CID 69386052
1,5-dibutyl-4-(2,2-dimethylpropyl)triazole
CID 69384495
5-butyl-4-fluoro-1-propyltriazole
CID 69382528
5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole
CID 69383681
1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
CID 69384490
(5-butyl-1-pentyltriazol-4-yl)methanamine
CID 82205828
4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804473
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-butyl-5-(2,2-dimethylpropyl)-4-propyltriazole
CID 69383979
1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69386230
1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
CID 69383444

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole?
The IUPAC name of 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole (CID 155313395) is 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole.
What is the SMILES notation for 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole?
The canonical SMILES for 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole is CCCCCc1c(C(F)(F)CC)nnn1CCCC.
What is the InChIKey of 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole?
The InChIKey is VEDAWAZRBYJTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3/c1-4-7-9-10-12-13(14(15,16)6-3)17-18-19(12)11-8-5-2/h4-11H2,1-3H3.
What are the key properties of 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole?
1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole has a molecular weight of 273.37 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole is sourced from PubChem (CID 155313395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).