3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

C9H10FN5 — CID 6491997

IUPAC3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C9H10FN5/c10-7-3-1-6(2-4-7)5-12-9-13-8(11)14-15-9/h1-4H,5H2,(H4,11,12,13,14,15)
InChIKeyDWMZEXJSDVKUNM-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.14
Rot. Bonds3

About 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 6491997) has the molecular formula C9H10FN5 and a molecular weight of 207.21 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID6491997
Molecular FormulaC9H10FN5
Molecular Weight207.21 g/mol
Exact Mass207.09
IUPAC Name3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C9H10FN5/c10-7-3-1-6(2-4-7)5-12-9-13-8(11)14-15-9/h1-4H,5H2,(H4,11,12,13,14,15)
InChIKeyDWMZEXJSDVKUNM-UHFFFAOYSA-N
XLogP1.14
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 6491997) is 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DWMZEXJSDVKUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5/c10-7-3-1-6(2-4-7)5-12-9-13-8(11)14-15-9/h1-4H,5H2,(H4,11,12,13,14,15).
What are the key properties of 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 207.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 6491997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).