3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine

C12H14N7+ — CID 135514935

IUPAC3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESCc1[nH]nc(NN=Cc2c[nH]c3ccccc23)[n+]1N
InChIInChI=1S/C12H13N7/c1-8-16-18-12(19(8)13)17-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7H,13H2,1H3,(H2,14,15,17,18)/p+1
InChIKeyJYDVUSVDHAPCLV-UHFFFAOYSA-O
MW256.29 g/mol
LogP0.65
Rot. Bonds3

About 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine

3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine (PubChem CID 135514935) has the molecular formula C12H14N7+ and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine.

Molecular Properties

Compound Name3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
PubChem CID135514935
Molecular FormulaC12H14N7+
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESCc1[nH]nc(NN=Cc2c[nH]c3ccccc23)[n+]1N
InChIInChI=1S/C12H13N7/c1-8-16-18-12(19(8)13)17-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7H,13H2,1H3,(H2,14,15,17,18)/p+1
InChIKeyJYDVUSVDHAPCLV-UHFFFAOYSA-O
XLogP0.65
TPSA98.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-N-(1H-indol-3-ylmethylideneamino)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092789
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 136717071
3-N-[(E)-furan-2-ylmethylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
CID 135699173
2-N-(1H-indol-3-ylmethylideneamino)-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171147964
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 135719316
N-[(E)-1H-indol-3-ylmethylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 135719318
N-[(Z)-1H-indol-3-ylmethylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135470795
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
5-chloro-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-pyridazin-6-one
CID 135606125

Frequently Asked Questions

What is the IUPAC name of 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The IUPAC name of 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine (CID 135514935) is 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine.
What is the SMILES notation for 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The canonical SMILES for 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine is Cc1[nH]nc(NN=Cc2c[nH]c3ccccc23)[n+]1N.
What is the InChIKey of 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The InChIKey is JYDVUSVDHAPCLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N7/c1-8-16-18-12(19(8)13)17-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7H,13H2,1H3,(H2,14,15,17,18)/p+1.
What are the key properties of 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine has a molecular weight of 256.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1H-indol-3-ylmethylideneamino)-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine is sourced from PubChem (CID 135514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).