N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine

C16H15ClFN5 — CID 130429255

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCNc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C16H15ClFN5/c1-19-11-5-2-4-10(8-11)15-21-16(23-22-15)20-9-12-13(17)6-3-7-14(12)18/h2-8,19H,9H2,1H3,(H2,20,21,22,23)
InChIKeyISPQNYIDKVVKFT-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.92
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine

N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 130429255) has the molecular formula C16H15ClFN5 and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID130429255
Molecular FormulaC16H15ClFN5
Molecular Weight331.78 g/mol
Exact Mass331.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCNc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C16H15ClFN5/c1-19-11-5-2-4-10(8-11)15-21-16(23-22-15)20-9-12-13(17)6-3-7-14(12)18/h2-8,19H,9H2,1H3,(H2,20,21,22,23)
InChIKeyISPQNYIDKVVKFT-UHFFFAOYSA-N
XLogP3.92
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine (CID 130429255) is N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine is CNc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ISPQNYIDKVVKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5/c1-19-11-5-2-4-10(8-11)15-21-16(23-22-15)20-9-12-13(17)6-3-7-14(12)18/h2-8,19H,9H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 331.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-[3-(methylamino)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).