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

C18H20N6 — CID 7675938

IUPAC8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC1=CC[C@H](/C=N\Nc2nnc3c(n2)[nH]c2ccc(C)cc23)CC1
InChIInChI=1S/C18H20N6/c1-11-3-6-13(7-4-11)10-19-23-18-21-17-16(22-24-18)14-9-12(2)5-8-15(14)20-17/h3,5,8-10,13H,4,6-7H2,1-2H3,(H2,20,21,23,24)/b19-10-/t13-/m0/s1
InChIKeyRKKFAFPBYNLGIW-GJUHEBOISA-N
MW320.40 g/mol
LogP3.96
Rot. Bonds3

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

8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 7675938) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID7675938
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC1=CC[C@H](/C=N\Nc2nnc3c(n2)[nH]c2ccc(C)cc23)CC1
InChIInChI=1S/C18H20N6/c1-11-3-6-13(7-4-11)10-19-23-18-21-17-16(22-24-18)14-9-12(2)5-8-15(14)20-17/h3,5,8-10,13H,4,6-7H2,1-2H3,(H2,20,21,23,24)/b19-10-/t13-/m0/s1
InChIKeyRKKFAFPBYNLGIW-GJUHEBOISA-N
XLogP3.96
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1S,6R)-4,6-dimethylcyclohex-3-en-1-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7329465
N-[[(2R,3R,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 129440157
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
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
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19577572
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265472
N-[1-(4-methoxyphenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6794363
2-ethoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135470801

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 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) is 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CC1=CC[C@H](/C=N\Nc2nnc3c(n2)[nH]c2ccc(C)cc23)CC1.
What is the InChIKey of 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is RKKFAFPBYNLGIW-GJUHEBOISA-N. The full InChI is InChI=1S/C18H20N6/c1-11-3-6-13(7-4-11)10-19-23-18-21-17-16(22-24-18)14-9-12(2)5-8-15(14)20-17/h3,5,8-10,13H,4,6-7H2,1-2H3,(H2,20,21,23,24)/b19-10-/t13-/m0/s1.
What are the key properties of 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 320.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[(Z)-[(1R)-4-methylcyclohex-3-en-1-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 7675938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).