N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C14H11N7 — CID 146109586

IUPACN-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1ccc[nH]1
InChIInChI=1S/C14H11N7/c1-2-6-11-10(5-1)12-13(17-11)18-14(21-19-12)20-16-8-9-4-3-7-15-9/h1-8,15H,(H2,17,18,20,21)/b16-8+
InChIKeyNTMBAOROVZNHII-LZYBPNLTSA-N
MW277.29 g/mol
LogP2.28
Rot. Bonds3

About N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 146109586) has the molecular formula C14H11N7 and a molecular weight of 277.29 g/mol. Its IUPAC name is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID146109586
Molecular FormulaC14H11N7
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1ccc[nH]1
InChIInChI=1S/C14H11N7/c1-2-6-11-10(5-1)12-13(17-11)18-14(21-19-12)20-16-8-9-4-3-7-15-9/h1-8,15H,(H2,17,18,20,21)/b16-8+
InChIKeyNTMBAOROVZNHII-LZYBPNLTSA-N
XLogP2.28
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 146109586) is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1ccc[nH]1.
What is the InChIKey of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is NTMBAOROVZNHII-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11N7/c1-2-6-11-10(5-1)12-13(17-11)18-14(21-19-12)20-16-8-9-4-3-7-15-9/h1-8,15H,(H2,17,18,20,21)/b16-8+.
What are the key properties of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 277.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 146109586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).