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

C8H7ClFN5 — CID 72714793

IUPAC3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)cc(Cl)c2)n[nH]1
InChIInChI=1S/C8H7ClFN5/c9-4-1-5(10)3-6(2-4)12-8-13-7(11)14-15-8/h1-3H,(H4,11,12,13,14,15)
InChIKeyNTNMQZOGQBMAJF-UHFFFAOYSA-N
MW227.63 g/mol
LogP1.92
Rot. Bonds2

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

3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72714793) has the molecular formula C8H7ClFN5 and a molecular weight of 227.63 g/mol. Its IUPAC name is 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID72714793
Molecular FormulaC8H7ClFN5
Molecular Weight227.63 g/mol
Exact Mass227.04
IUPAC Name3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)cc(Cl)c2)n[nH]1
InChIInChI=1S/C8H7ClFN5/c9-4-1-5(10)3-6(2-4)12-8-13-7(11)14-15-8/h1-3H,(H4,11,12,13,14,15)
InChIKeyNTNMQZOGQBMAJF-UHFFFAOYSA-N
XLogP1.92
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N5-Phenyl-1H-1,2,4-triazole-3,5-diamine
CID 76819
N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
3-[4-(3-chlorophenyl)piperazino]-1H-1,2,4-triazol-5-amine
CID 1474429
N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 720561
N-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766468
N-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766488
3-N-[3-chloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632475
3-N-[3-chloro-4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632478
N*3*-(2-Chloro-3',4'-difluoro-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 118632479
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 844263
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819058
3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632476

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 72714793) is 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)cc(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NTNMQZOGQBMAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5/c9-4-1-5(10)3-6(2-4)12-8-13-7(11)14-15-8/h1-3H,(H4,11,12,13,14,15).
What are the key properties of 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 227.63 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72714793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).