3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole

C25H40F6N12 — CID 163795193

IUPAC3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC(C)n1cnc(C(F)(F)F)n1.CC(C)n1cnc(C(F)F)n1.CC(F)c1cn(C(C)C)nn1.Cc1cn(C(C)C)nn1
InChIInChI=1S/C7H12FN3.C6H8F3N3.C6H9F2N3.C6H11N3/c1-5(2)11-4-7(6(3)8)9-10-11;1-4(2)12-3-10-5(11-12)6(7,8)9;1-4(2)11-3-9-6(10-11)5(7)8;1-5(2)9-4-6(3)7-8-9/h4-6H,1-3H3;3-4H,1-2H3;3-5H,1-2H3;4-5H,1-3H3
InChIKeyNAEAFTXWQGNBLF-UHFFFAOYSA-N
MW622.67 g/mol
LogP6.73
Rot. Bonds6

About 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole

3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 163795193) has the molecular formula C25H40F6N12 and a molecular weight of 622.67 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID163795193
Molecular FormulaC25H40F6N12
Molecular Weight622.67 g/mol
Exact Mass622.34
IUPAC Name3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC(C)n1cnc(C(F)(F)F)n1.CC(C)n1cnc(C(F)F)n1.CC(F)c1cn(C(C)C)nn1.Cc1cn(C(C)C)nn1
InChIInChI=1S/C7H12FN3.C6H8F3N3.C6H9F2N3.C6H11N3/c1-5(2)11-4-7(6(3)8)9-10-11;1-4(2)12-3-10-5(11-12)6(7,8)9;1-4(2)11-3-9-6(10-11)5(7)8;1-5(2)9-4-6(3)7-8-9/h4-6H,1-3H3;3-4H,1-2H3;3-5H,1-2H3;4-5H,1-3H3
InChIKeyNAEAFTXWQGNBLF-UHFFFAOYSA-N
XLogP6.73
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole (CID 163795193) is 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole is CC(C)n1cnc(C(F)(F)F)n1.CC(C)n1cnc(C(F)F)n1.CC(F)c1cn(C(C)C)nn1.Cc1cn(C(C)C)nn1.
What is the InChIKey of 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is NAEAFTXWQGNBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3.C6H8F3N3.C6H9F2N3.C6H11N3/c1-5(2)11-4-7(6(3)8)9-10-11;1-4(2)12-3-10-5(11-12)6(7,8)9;1-4(2)11-3-9-6(10-11)5(7)8;1-5(2)9-4-6(3)7-8-9/h4-6H,1-3H3;3-4H,1-2H3;3-5H,1-2H3;4-5H,1-3H3.
What are the key properties of 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 622.67 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 163795193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).