N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C23H27N7 — CID 6841972

IUPACN-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCN(CCC)c1ccc(C=NNc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1
InChIInChI=1S/C23H27N7/c1-4-12-30(13-5-2)18-9-7-17(8-10-18)15-24-28-23-26-22-21(27-29-23)19-14-16(3)6-11-20(19)25-22/h6-11,14-15H,4-5,12-13H2,1-3H3,(H2,25,26,28,29)
InChIKeyJTOLTIHLMUDPFF-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.89
Rot. Bonds8

About N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6841972) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6841972
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC NameN-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCN(CCC)c1ccc(C=NNc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1
InChIInChI=1S/C23H27N7/c1-4-12-30(13-5-2)18-9-7-17(8-10-18)15-24-28-23-26-22-21(27-29-23)19-14-16(3)6-11-20(19)25-22/h6-11,14-15H,4-5,12-13H2,1-3H3,(H2,25,26,28,29)
InChIKeyJTOLTIHLMUDPFF-UHFFFAOYSA-N
XLogP4.89
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6841972) is N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CCCN(CCC)c1ccc(C=NNc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1.
What is the InChIKey of N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is JTOLTIHLMUDPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-4-12-30(13-5-2)18-9-7-17(8-10-18)15-24-28-23-26-22-21(27-29-23)19-14-16(3)6-11-20(19)25-22/h6-11,14-15H,4-5,12-13H2,1-3H3,(H2,25,26,28,29).
What are the key properties of N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 401.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6841972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).