3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole

C16H26F2N4O — CID 139018244

IUPAC3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole
SMILESCC(C)Cn1c(C(F)F)nnc1N1CCC(C2CCOCC2)C1
InChIInChI=1S/C16H26F2N4O/c1-11(2)9-22-15(14(17)18)19-20-16(22)21-6-3-13(10-21)12-4-7-23-8-5-12/h11-14H,3-10H2,1-2H3
InChIKeyJNBFQIPLMKIHIK-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.12
Rot. Bonds5

About 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole

3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole (PubChem CID 139018244) has the molecular formula C16H26F2N4O and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole
PubChem CID139018244
Molecular FormulaC16H26F2N4O
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole
SMILESCC(C)Cn1c(C(F)F)nnc1N1CCC(C2CCOCC2)C1
InChIInChI=1S/C16H26F2N4O/c1-11(2)9-22-15(14(17)18)19-20-16(22)21-6-3-13(10-21)12-4-7-23-8-5-12/h11-14H,3-10H2,1-2H3
InChIKeyJNBFQIPLMKIHIK-UHFFFAOYSA-N
XLogP3.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-{[5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
CID 72862934
1-methyl-4-[[5-[[(3S)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436681
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
5-[[3-(Oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 121534515
5-[[(3S)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 124890020
5-[[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 124890021
7-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane
CID 132363031
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-2-yl)piperidine
CID 132363034
4-Methyl-3-[3-(oxolan-3-yl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 137970432
5-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 137971488
7-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane
CID 154741513
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-(oxolan-3-yl)piperidine
CID 154799175

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole (CID 139018244) is 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole is CC(C)Cn1c(C(F)F)nnc1N1CCC(C2CCOCC2)C1.
What is the InChIKey of 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole?
The InChIKey is JNBFQIPLMKIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O/c1-11(2)9-22-15(14(17)18)19-20-16(22)21-6-3-13(10-21)12-4-7-23-8-5-12/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole?
3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole has a molecular weight of 328.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole is sourced from PubChem (CID 139018244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).