3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole

C12H14FN3O — CID 65432295

IUPAC3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2c(F)cccc2OC)n[nH]1
InChIInChI=1S/C12H14FN3O/c1-3-5-10-14-12(16-15-10)11-8(13)6-4-7-9(11)17-2/h4,6-7H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyZJWLRWJOOPCLFL-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.57
Rot. Bonds4

About 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole

3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole (PubChem CID 65432295) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole
PubChem CID65432295
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2c(F)cccc2OC)n[nH]1
InChIInChI=1S/C12H14FN3O/c1-3-5-10-14-12(16-15-10)11-8(13)6-4-7-9(11)17-2/h4,6-7H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyZJWLRWJOOPCLFL-UHFFFAOYSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 605283
Diphenytriazol
CID 122000
5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 781002
5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
3-(3-methoxyphenyl)-5-phenyl-1H-1,2,4-triazole
CID 61343280
(E)-2-[[4-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512002
(E)-2-[[4-[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512009
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512013
(E)-2-[[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-fluorophenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512047
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512048
(E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512067
(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512068

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole (CID 65432295) is 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole is CCCc1nc(-c2c(F)cccc2OC)n[nH]1.
What is the InChIKey of 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole?
The InChIKey is ZJWLRWJOOPCLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-3-5-10-14-12(16-15-10)11-8(13)6-4-7-9(11)17-2/h4,6-7H,3,5H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole?
3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole has a molecular weight of 235.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 65432295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).