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

C8H8ClN5 — CID 2730436

IUPAC3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C8H8ClN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKeyRPFUCBPCSIJVSM-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.78
Rot. Bonds2

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

3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 2730436) has the molecular formula C8H8ClN5 and a molecular weight of 209.64 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID2730436
Molecular FormulaC8H8ClN5
Molecular Weight209.64 g/mol
Exact Mass209.05
IUPAC Name3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C8H8ClN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKeyRPFUCBPCSIJVSM-UHFFFAOYSA-N
XLogP1.78
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.78
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
N-(4-chlorophenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757345
5-(methylsulfanyl)-N-phenyl-4H-1,2,4-triazol-3-amine
CID 10198172
1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
3-[4-(3-chlorophenyl)piperazino]-1H-1,2,4-triazol-5-amine
CID 1474429
5-[4-(4-chlorophenyl)piperazino]-1H-1,2,4-triazol-3-amine
CID 1485882
N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766472
N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 720561
N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
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

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 2730436) is 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is RPFUCBPCSIJVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14).
What are the key properties of 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 209.64 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2730436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).