4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile

C12H11FN4O — CID 107143302

IUPAC4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile
SMILESCCn1ncnc1COc1ccc(C#N)cc1F
InChIInChI=1S/C12H11FN4O/c1-2-17-12(15-8-16-17)7-18-11-4-3-9(6-14)5-10(11)13/h3-5,8H,2,7H2,1H3
InChIKeyYDMKKPOTHNBJRU-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.89
Rot. Bonds4

About 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile

4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile (PubChem CID 107143302) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile
PubChem CID107143302
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile
SMILESCCn1ncnc1COc1ccc(C#N)cc1F
InChIInChI=1S/C12H11FN4O/c1-2-17-12(15-8-16-17)7-18-11-4-3-9(6-14)5-10(11)13/h3-5,8H,2,7H2,1H3
InChIKeyYDMKKPOTHNBJRU-UHFFFAOYSA-N
XLogP1.89
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 113277288
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-[(5-ethylthiophen-2-yl)methoxy]-3-fluorobenzonitrile
CID 107670432
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
3-fluoro-4-(furan-3-ylmethoxy)benzonitrile
CID 107670468
1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891622
(1S)-1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013822
3-fluoro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzonitrile
CID 107670454
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-fluorobenzonitrile
CID 103792121

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile (CID 107143302) is 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile is CCn1ncnc1COc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile?
The InChIKey is YDMKKPOTHNBJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c1-2-17-12(15-8-16-17)7-18-11-4-3-9(6-14)5-10(11)13/h3-5,8H,2,7H2,1H3.
What are the key properties of 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile?
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile has a molecular weight of 246.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107143302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).