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

C21H15ClN6O — CID 6410097

IUPACN-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc2[nH]c3nc(N/N=C\c4ccc(-c5ccc(Cl)cc5)o4)nnc3c2c1
InChIInChI=1S/C21H15ClN6O/c1-12-2-8-17-16(10-12)19-20(24-17)25-21(28-26-19)27-23-11-15-7-9-18(29-15)13-3-5-14(22)6-4-13/h2-11H,1H3,(H2,24,25,27,28)/b23-11-
InChIKeyJHLGFFHKRSSRMC-KSEXSDGBSA-N
MW402.85 g/mol
LogP5.17
Rot. Bonds4

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

N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6410097) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6410097
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC NameN-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc2[nH]c3nc(N/N=C\c4ccc(-c5ccc(Cl)cc5)o4)nnc3c2c1
InChIInChI=1S/C21H15ClN6O/c1-12-2-8-17-16(10-12)19-20(24-17)25-21(28-26-19)27-23-11-15-7-9-18(29-15)13-3-5-14(22)6-4-13/h2-11H,1H3,(H2,24,25,27,28)/b23-11-
InChIKeyJHLGFFHKRSSRMC-KSEXSDGBSA-N
XLogP5.17
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.17
H-Bond Donors ≤ 52
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

8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7640302
N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6848274
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19577572
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
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
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
2-[(E)-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726317
8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7675938
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265472

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6410097) is N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1ccc2[nH]c3nc(N/N=C\c4ccc(-c5ccc(Cl)cc5)o4)nnc3c2c1.
What is the InChIKey of N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is JHLGFFHKRSSRMC-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-12-2-8-17-16(10-12)19-20(24-17)25-21(28-26-19)27-23-11-15-7-9-18(29-15)13-3-5-14(22)6-4-13/h2-11H,1H3,(H2,24,25,27,28)/b23-11-.
What are the key properties of N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 402.85 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6410097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).