4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride

C9H12Cl2N4 — CID 138040830

IUPAC4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride
SMILESCl.Cl.Cn1cnnc1-c1ccc(N)cc1
InChIInChI=1S/C9H10N4.2ClH/c1-13-6-11-12-9(13)7-2-4-8(10)5-3-7;;/h2-6H,10H2,1H3;2*1H
InChIKeyPRVPMOQDOBVFIS-UHFFFAOYSA-N
MW247.13 g/mol
LogP1.91
Rot. Bonds1

About 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride

4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride (PubChem CID 138040830) has the molecular formula C9H12Cl2N4 and a molecular weight of 247.13 g/mol. Its IUPAC name is 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride
PubChem CID138040830
Molecular FormulaC9H12Cl2N4
Molecular Weight247.13 g/mol
Exact Mass246.04
IUPAC Name4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride
SMILESCl.Cl.Cn1cnnc1-c1ccc(N)cc1
InChIInChI=1S/C9H10N4.2ClH/c1-13-6-11-12-9(13)7-2-4-8(10)5-3-7;;/h2-6H,10H2,1H3;2*1H
InChIKeyPRVPMOQDOBVFIS-UHFFFAOYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 855888
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethyl-1,2,4-triazol-3-yl)aniline
CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
(4-Dimethylamino-benzylidene)-(1,2,4)triazol-4-YL-amine
CID 5338634
3,4-Diphenyl-4H-1,2,4-triazole
CID 5199040
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride?
The IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride (CID 138040830) is 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride.
What is the SMILES notation for 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride?
The canonical SMILES for 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride is Cl.Cl.Cn1cnnc1-c1ccc(N)cc1.
What is the InChIKey of 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride?
The InChIKey is PRVPMOQDOBVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.2ClH/c1-13-6-11-12-9(13)7-2-4-8(10)5-3-7;;/h2-6H,10H2,1H3;2*1H.
What are the key properties of 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride?
4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride has a molecular weight of 247.13 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,2,4-triazol-3-yl)aniline;dihydrochloride is sourced from PubChem (CID 138040830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).