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

C14H11ClFN5 — CID 118632476

IUPAC3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccccc3F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11ClFN5/c15-11-7-8(18-14-19-13(17)20-21-14)5-6-9(11)10-3-1-2-4-12(10)16/h1-7H,(H4,17,18,19,20,21)
InChIKeyZFVQTVRTWBQEMT-UHFFFAOYSA-N
MW303.73 g/mol
LogP3.59
Rot. Bonds3

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

3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632476) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632476
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccccc3F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11ClFN5/c15-11-7-8(18-14-19-13(17)20-21-14)5-6-9(11)10-3-1-2-4-12(10)16/h1-7H,(H4,17,18,19,20,21)
InChIKeyZFVQTVRTWBQEMT-UHFFFAOYSA-N
XLogP3.59
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632476) is 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(-c3ccccc3F)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZFVQTVRTWBQEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5/c15-11-7-8(18-14-19-13(17)20-21-14)5-6-9(11)10-3-1-2-4-12(10)16/h1-7H,(H4,17,18,19,20,21).
What are the key properties of 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 303.73 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).