N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C16H16FN5 — CID 851518

IUPACN-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C16H16FN5/c17-14-5-1-12(2-6-14)9-18-15-7-3-13(4-8-15)10-19-16-20-11-21-22-16/h1-8,11,18H,9-10H2,(H2,19,20,21,22)
InChIKeyUENBFCFUGSWNCB-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.17
Rot. Bonds6

About N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851518) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851518
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC NameN-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C16H16FN5/c17-14-5-1-12(2-6-14)9-18-15-7-3-13(4-8-15)10-19-16-20-11-21-22-16/h1-8,11,18H,9-10H2,(H2,19,20,21,22)
InChIKeyUENBFCFUGSWNCB-UHFFFAOYSA-N
XLogP3.17
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 851518) is N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is Fc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is UENBFCFUGSWNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c17-14-5-1-12(2-6-14)9-18-15-7-3-13(4-8-15)10-19-16-20-11-21-22-16/h1-8,11,18H,9-10H2,(H2,19,20,21,22).
What are the key properties of N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 297.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).