3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

C10H16F2N4 — CID 175647993

IUPAC3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCC(C(F)F)C2)n1C
InChIInChI=1S/C10H16F2N4/c1-7-13-14-9(15(7)2)6-16-4-3-8(5-16)10(11)12/h8,10H,3-6H2,1-2H3
InChIKeyLGBWICPSSNPCGC-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.21
Rot. Bonds3

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

3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 175647993) has the molecular formula C10H16F2N4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID175647993
Molecular FormulaC10H16F2N4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCC(C(F)F)C2)n1C
InChIInChI=1S/C10H16F2N4/c1-7-13-14-9(15(7)2)6-16-4-3-8(5-16)10(11)12/h8,10H,3-6H2,1-2H3
InChIKeyLGBWICPSSNPCGC-UHFFFAOYSA-N
XLogP1.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (CID 175647993) is 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CN2CCC(C(F)F)C2)n1C.
What is the InChIKey of 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is LGBWICPSSNPCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4/c1-7-13-14-9(15(7)2)6-16-4-3-8(5-16)10(11)12/h8,10H,3-6H2,1-2H3.
What are the key properties of 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 230.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 175647993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).