3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole

C14H13FN4 — CID 58621035

IUPAC3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole
SMILESFCCc1ncn(-c2ccn(-c3ccccc3)c2)n1
InChIInChI=1S/C14H13FN4/c15-8-6-14-16-11-19(17-14)13-7-9-18(10-13)12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2
InChIKeyGBRYRZQKTKVHHK-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.57
Rot. Bonds4

About 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole

3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole (PubChem CID 58621035) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole
PubChem CID58621035
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole
SMILESFCCc1ncn(-c2ccn(-c3ccccc3)c2)n1
InChIInChI=1S/C14H13FN4/c15-8-6-14-16-11-19(17-14)13-7-9-18(10-13)12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2
InChIKeyGBRYRZQKTKVHHK-UHFFFAOYSA-N
XLogP2.57
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83820004
1-phenyl-3-(triazol-1-ylmethyl)-1,2,4-triazole
CID 86816522
(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
CID 99832805
3-(difluoromethyl)-1-phenylpyrrole
CID 154398357
3-(bromomethyl)-1-phenylpyrrole
CID 139944269
3-ethyl-1-phenylpyrrole
CID 21279644
(1S)-1-[1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrazol-3-yl]ethanol
CID 99624514
1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine
CID 75472900
3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole
CID 166495018
3-tert-butyl-1-phenylpyrrole
CID 154132492
3-(1H-imidazol-2-ylmethoxymethyl)-1-phenyl-1,2,4-triazole
CID 75446579
[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol
CID 110005770

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole (CID 58621035) is 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole is FCCc1ncn(-c2ccn(-c3ccccc3)c2)n1.
What is the InChIKey of 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole?
The InChIKey is GBRYRZQKTKVHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c15-8-6-14-16-11-19(17-14)13-7-9-18(10-13)12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2.
What are the key properties of 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole?
3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole has a molecular weight of 256.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-1-(1-phenylpyrrol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 58621035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).