N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine

C22H20N8 — CID 137045142

IUPACN,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
SMILESCc1[nH]c2ccccc2c1/C=N\Nc1nncn1/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H20N8/c1-14-18(16-7-3-5-9-20(16)26-14)11-23-28-22-29-24-13-30(22)25-12-19-15(2)27-21-10-6-4-8-17(19)21/h3-13,26-27H,1-2H3,(H,28,29)/b23-11-,25-12-
InChIKeyKGJDCCYHCWOEOA-AJMGHOAOSA-N
MW396.46 g/mol
LogP4.19
Rot. Bonds5

About N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine

N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine (PubChem CID 137045142) has the molecular formula C22H20N8 and a molecular weight of 396.46 g/mol. Its IUPAC name is N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
PubChem CID137045142
Molecular FormulaC22H20N8
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC NameN,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
SMILESCc1[nH]c2ccccc2c1/C=N\Nc1nncn1/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H20N8/c1-14-18(16-7-3-5-9-20(16)26-14)11-23-28-22-29-24-13-30(22)25-12-19-15(2)27-21-10-6-4-8-17(19)21/h3-13,26-27H,1-2H3,(H,28,29)/b23-11-,25-12-
InChIKeyKGJDCCYHCWOEOA-AJMGHOAOSA-N
XLogP4.19
TPSA99.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.19
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

3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 137153076
(E)-1-(2-methyl-1H-indol-3-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 135771176
5-ethyl-N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
CID 137089234
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
4,5-dimethyl-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 136822328
2-chloro-N-[(2-methyl-1H-indol-3-yl)methylideneamino]aniline
CID 3656134
3,5,6-trichloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridin-2-amine
CID 135716458
methyl 4-methyl-2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 136822183
N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine
CID 6323552
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,2,4-triazol-3-amine
CID 21214266
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135699371
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2328373

Frequently Asked Questions

What is the IUPAC name of N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine?
The IUPAC name of N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine (CID 137045142) is N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine is Cc1[nH]c2ccccc2c1/C=N\Nc1nncn1/N=C\c1c(C)[nH]c2ccccc12.
What is the InChIKey of N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine?
The InChIKey is KGJDCCYHCWOEOA-AJMGHOAOSA-N. The full InChI is InChI=1S/C22H20N8/c1-14-18(16-7-3-5-9-20(16)26-14)11-23-28-22-29-24-13-30(22)25-12-19-15(2)27-21-10-6-4-8-17(19)21/h3-13,26-27H,1-2H3,(H,28,29)/b23-11-,25-12-.
What are the key properties of N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine?
N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine has a molecular weight of 396.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine is sourced from PubChem (CID 137045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).