3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine

C11H16FN5 — CID 175313537

IUPAC3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CC(F)(CCCn2cncn2)C(N)C=C1
InChIInChI=1S/C11H16FN5/c12-11(6-9(13)2-3-10(11)14)4-1-5-17-8-15-7-16-17/h2-3,6-8,10H,1,4-5,13-14H2
InChIKeyORRCFVSWXSVUSM-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.51
Rot. Bonds4

About 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine

3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 175313537) has the molecular formula C11H16FN5 and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID175313537
Molecular FormulaC11H16FN5
Molecular Weight237.28 g/mol
Exact Mass237.14
IUPAC Name3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CC(F)(CCCn2cncn2)C(N)C=C1
InChIInChI=1S/C11H16FN5/c12-11(6-9(13)2-3-10(11)14)4-1-5-17-8-15-7-16-17/h2-3,6-8,10H,1,4-5,13-14H2
InChIKeyORRCFVSWXSVUSM-UHFFFAOYSA-N
XLogP0.51
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine (CID 175313537) is 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine is NC1=CC(F)(CCCn2cncn2)C(N)C=C1.
What is the InChIKey of 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is ORRCFVSWXSVUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN5/c12-11(6-9(13)2-3-10(11)14)4-1-5-17-8-15-7-16-17/h2-3,6-8,10H,1,4-5,13-14H2.
What are the key properties of 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine?
3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 237.28 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[3-(1,2,4-triazol-1-yl)propyl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 175313537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).