1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole

C13H14F5N5 — CID 167924066

IUPAC1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCn1nnc(Cn2c(C(F)(F)F)nc3c2CCCC3)c1C(F)F
InChIInChI=1S/C13H14F5N5/c1-22-10(11(14)15)8(20-21-22)6-23-9-5-3-2-4-7(9)19-12(23)13(16,17)18/h11H,2-6H2,1H3
InChIKeyNGZXVBKZXPJKSW-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.90
Rot. Bonds3

About 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole

1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 167924066) has the molecular formula C13H14F5N5 and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID167924066
Molecular FormulaC13H14F5N5
Molecular Weight335.28 g/mol
Exact Mass335.12
IUPAC Name1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCn1nnc(Cn2c(C(F)(F)F)nc3c2CCCC3)c1C(F)F
InChIInChI=1S/C13H14F5N5/c1-22-10(11(14)15)8(20-21-22)6-23-9-5-3-2-4-7(9)19-12(23)13(16,17)18/h11H,2-6H2,1H3
InChIKeyNGZXVBKZXPJKSW-UHFFFAOYSA-N
XLogP2.90
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole (CID 167924066) is 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole is Cn1nnc(Cn2c(C(F)(F)F)nc3c2CCCC3)c1C(F)F.
What is the InChIKey of 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is NGZXVBKZXPJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N5/c1-22-10(11(14)15)8(20-21-22)6-23-9-5-3-2-4-7(9)19-12(23)13(16,17)18/h11H,2-6H2,1H3.
What are the key properties of 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole?
1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 335.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 167924066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).