8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C21H15N7O3 — CID 7640302

IUPAC8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc2[nH]c3nc(N/N=C\c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)nnc3c2c1
InChIInChI=1S/C21H15N7O3/c1-12-2-8-17-16(10-12)19-20(23-17)24-21(27-25-19)26-22-11-15-7-9-18(31-15)13-3-5-14(6-4-13)28(29)30/h2-11H,1H3,(H2,23,24,26,27)/b22-11-
InChIKeyFKCNXAQADRPURK-JJFYIABZSA-N
MW413.40 g/mol
LogP4.43
Rot. Bonds5

About 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 7640302) has the molecular formula C21H15N7O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID7640302
Molecular FormulaC21H15N7O3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc2[nH]c3nc(N/N=C\c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)nnc3c2c1
InChIInChI=1S/C21H15N7O3/c1-12-2-8-17-16(10-12)19-20(23-17)24-21(27-25-19)26-22-11-15-7-9-18(31-15)13-3-5-14(6-4-13)28(29)30/h2-11H,1H3,(H2,23,24,26,27)/b22-11-
InChIKeyFKCNXAQADRPURK-JJFYIABZSA-N
XLogP4.43
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410097
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7299064
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135816533
N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6848274
4-N-(3,4-dimethylphenyl)-2-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 118986216
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6841972
3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine
CID 3605941
6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412333
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 7640302) is 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1ccc2[nH]c3nc(N/N=C\c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)nnc3c2c1.
What is the InChIKey of 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is FKCNXAQADRPURK-JJFYIABZSA-N. The full InChI is InChI=1S/C21H15N7O3/c1-12-2-8-17-16(10-12)19-20(23-17)24-21(27-25-19)26-22-11-15-7-9-18(31-15)13-3-5-14(6-4-13)28(29)30/h2-11H,1H3,(H2,23,24,26,27)/b22-11-.
What are the key properties of 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 413.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 7640302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).