3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

C12H15Cl2N7 — CID 137153076

IUPAC3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl.Cl
InChIInChI=1S/C12H13N7.2ClH/c1-8-10(9-4-2-3-5-11(9)16-8)6-14-17-12-18-15-7-19(12)13;;/h2-7,16H,13H2,1H3,(H,17,18);2*1H/b14-6+;;
InChIKeyDGBOXCGKNVRNLX-OJHGAHPXSA-N
MW328.21 g/mol
LogP2.07
Rot. Bonds3

About 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 137153076) has the molecular formula C12H15Cl2N7 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID137153076
Molecular FormulaC12H15Cl2N7
Molecular Weight328.21 g/mol
Exact Mass327.08
IUPAC Name3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl.Cl
InChIInChI=1S/C12H13N7.2ClH/c1-8-10(9-4-2-3-5-11(9)16-8)6-14-17-12-18-15-7-19(12)13;;/h2-7,16H,13H2,1H3,(H,17,18);2*1H/b14-6+;;
InChIKeyDGBOXCGKNVRNLX-OJHGAHPXSA-N
XLogP2.07
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
CID 137045142
5-ethyl-N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
CID 137089234
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
2-chloro-N-[(2-methyl-1H-indol-3-yl)methylideneamino]aniline
CID 3656134
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
CID 135810468
(E)-1-(2-methyl-1H-indol-3-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 135771176
4,5-dimethyl-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 136822328
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730
3,5,6-trichloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridin-2-amine
CID 135716458
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428
1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitroguanidine
CID 135458853

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The IUPAC name of 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 137153076) is 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.
What is the SMILES notation for 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The canonical SMILES for 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is Cc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl.Cl.
What is the InChIKey of 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is DGBOXCGKNVRNLX-OJHGAHPXSA-N. The full InChI is InChI=1S/C12H13N7.2ClH/c1-8-10(9-4-2-3-5-11(9)16-8)6-14-17-12-18-15-7-19(12)13;;/h2-7,16H,13H2,1H3,(H,17,18);2*1H/b14-6+;;.
What are the key properties of 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 328.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is sourced from PubChem (CID 137153076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).