5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole

C15H18F3N3O — CID 67889319

IUPAC5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole
SMILESCCCCOc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C15H18F3N3O/c1-2-3-8-22-12-7-6-11-14(13(12)15(16,17)18)19-20-21(11)9-10-4-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyMQOGSVIASJIVEM-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.04
Rot. Bonds6

About 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole

5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole (PubChem CID 67889319) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole
PubChem CID67889319
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole
SMILESCCCCOc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C15H18F3N3O/c1-2-3-8-22-12-7-6-11-14(13(12)15(16,17)18)19-20-21(11)9-10-4-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyMQOGSVIASJIVEM-UHFFFAOYSA-N
XLogP4.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.04
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

1-[4-[[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone
CID 67606037
5-benzyloxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)-1H-benzotriazole
CID 67606062
1-[4-[[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxypropan-1-one
CID 67606810
1-[2-[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxypyridin-3-yl]propan-1-ol
CID 67954841
(+/-)-1-(2-{[1-(cyclopropylmethyl)-4-(trifluoromethyl)-1H-benzotriazol-5-yl]oxy}pyridin-3-yl)ethanol
CID 67955376
1-(cyclopropylmethyl)-4-(trifluoromethyl)-1H-benzotriazol-5-ol
CID 67955453
1-(cyclopropylmethyl)-4-(trifluoromethyl)-1H-benzotriazol-5-yl trifluoromethanesulfonate
CID 86711976
[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate
CID 89156895
1-[(4-Fluoro-2-methoxyphenyl)methyl]benzotriazole
CID 118225093
2-[2-[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxy-3-pyridinyl]ethanol
CID 123950793
1-[1-[4-Piperidin-1-yl-2-(trifluoromethyl)phenoxy]propyl]benzotriazole
CID 141700616
1-(3,3-Difluorocyclobutyl)-5-phenylmethoxybenzotriazole
CID 162684820

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole?
The IUPAC name of 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole (CID 67889319) is 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole?
The canonical SMILES for 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole is CCCCOc1ccc2c(nnn2CC2CC2)c1C(F)(F)F.
What is the InChIKey of 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole?
The InChIKey is MQOGSVIASJIVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-2-3-8-22-12-7-6-11-14(13(12)15(16,17)18)19-20-21(11)9-10-4-5-10/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole?
5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole has a molecular weight of 313.32 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 67889319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).