1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C10H7FN3O2- — CID 7018908

IUPAC1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)[O-])nn1-c1ccc(F)cc1
InChIInChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)/p-1
InChIKeyIOKWGFCAXYAKKM-UHFFFAOYSA-M
MW220.18 g/mol
LogP0.08
Rot. Bonds2

About 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 7018908) has the molecular formula C10H7FN3O2- and a molecular weight of 220.18 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID7018908
Molecular FormulaC10H7FN3O2-
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)[O-])nn1-c1ccc(F)cc1
InChIInChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)/p-1
InChIKeyIOKWGFCAXYAKKM-UHFFFAOYSA-M
XLogP0.08
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
1-(4-fluorophenyl)-5-methyl-N-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 25333145
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 98445975
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956
1-(4-fluorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 94031179
1-(4-fluorophenyl)-5-methyl-N-(2-phenylphenyl)-1,2,4-triazole-3-carboxamide
CID 24508971

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 7018908) is 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)[O-])nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is IOKWGFCAXYAKKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)/p-1.
What are the key properties of 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 220.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 7018908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).