methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate

C12H15F2N5O2 — CID 103113384

IUPACmethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1nccn1C(F)F
InChIInChI=1S/C12H15F2N5O2/c1-3-4-8-10(11(20)21-2)16-17-19(8)7-9-15-5-6-18(9)12(13)14/h5-6,12H,3-4,7H2,1-2H3
InChIKeyHRMGSDGZSPOTDG-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.66
Rot. Bonds6

About methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate

methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103113384) has the molecular formula C12H15F2N5O2 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
PubChem CID103113384
Molecular FormulaC12H15F2N5O2
Molecular Weight299.28 g/mol
Exact Mass299.12
IUPAC Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1nccn1C(F)F
InChIInChI=1S/C12H15F2N5O2/c1-3-4-8-10(11(20)21-2)16-17-19(8)7-9-15-5-6-18(9)12(13)14/h5-6,12H,3-4,7H2,1-2H3
InChIKeyHRMGSDGZSPOTDG-UHFFFAOYSA-N
XLogP1.66
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate
CID 103104810
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate
CID 113252460
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799
methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103113440
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate (CID 103113384) is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1nccn1C(F)F.
What is the InChIKey of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is HRMGSDGZSPOTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O2/c1-3-4-8-10(11(20)21-2)16-17-19(8)7-9-15-5-6-18(9)12(13)14/h5-6,12H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 299.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).