N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C16H15ClFN5 — CID 972749

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESFc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C16H15ClFN5/c17-14-2-1-3-15(18)13(14)9-19-12-6-4-11(5-7-12)8-20-16-21-10-22-23-16/h1-7,10,19H,8-9H2,(H2,20,21,22,23)
InChIKeyOZTDGJOSUNPUDZ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.82
Rot. Bonds6

About N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 972749) has the molecular formula C16H15ClFN5 and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID972749
Molecular FormulaC16H15ClFN5
Molecular Weight331.78 g/mol
Exact Mass331.10
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESFc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C16H15ClFN5/c17-14-2-1-3-15(18)13(14)9-19-12-6-4-11(5-7-12)8-20-16-21-10-22-23-16/h1-7,10,19H,8-9H2,(H2,20,21,22,23)
InChIKeyOZTDGJOSUNPUDZ-UHFFFAOYSA-N
XLogP3.82
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 972749) is N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is Fc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is OZTDGJOSUNPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5/c17-14-2-1-3-15(18)13(14)9-19-12-6-4-11(5-7-12)8-20-16-21-10-22-23-16/h1-7,10,19H,8-9H2,(H2,20,21,22,23).
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 331.78 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 972749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).