methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate

C7H9F2N3O2 — CID 157031576

IUPACmethyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1C(C)C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-4(5(8)9)12-6(7(13)14-2)10-3-11-12/h3-5H,1-2H3
InChIKeyNKNKVFVXHXCPDT-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.89
Rot. Bonds3

About methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate

methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 157031576) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID157031576
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Namemethyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1C(C)C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-4(5(8)9)12-6(7(13)14-2)10-3-11-12/h3-5H,1-2H3
InChIKeyNKNKVFVXHXCPDT-UHFFFAOYSA-N
XLogP0.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
lithium 1-(propan-2-yl)-1H-1,2,4-triazole-5-carboxylate
CID 86812416
lithium 1-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 138040722
2-[3-(methoxycarbonyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 81668029
Ethyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 19778898
1H-1,2,4-Triazole-5-carboxylic acid, 3-methyl-1-(1-methylethyl)-, ethyl ester
CID 58204754
2-Propyl-1,2,4-triazole-3-carboxylic acid
CID 89474935
1-Isopropyl-1H-1,2,4-triazole-5-carboxylic acid
CID 58337020
Methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate (CID 157031576) is methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1C(C)C(F)F.
What is the InChIKey of methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is NKNKVFVXHXCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-4(5(8)9)12-6(7(13)14-2)10-3-11-12/h3-5H,1-2H3.
What are the key properties of methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-difluoropropan-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 157031576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).