1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea

C17H15N7O — CID 10806537

IUPAC1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea
SMILESCn1c2ccccc2c2nnc(NNC(=O)Nc3ccccc3)nc21
InChIInChI=1S/C17H15N7O/c1-24-13-10-6-5-9-12(13)14-15(24)19-16(21-20-14)22-23-17(25)18-11-7-3-2-4-8-11/h2-10H,1H3,(H2,18,23,25)(H,19,21,22)
InChIKeyFZIZRRJHNUWNHL-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.67
Rot. Bonds3

About 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea

1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea (PubChem CID 10806537) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea
PubChem CID10806537
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea
SMILESCn1c2ccccc2c2nnc(NNC(=O)Nc3ccccc3)nc21
InChIInChI=1S/C17H15N7O/c1-24-13-10-6-5-9-12(13)14-15(24)19-16(21-20-14)22-23-17(25)18-11-7-3-2-4-8-11/h2-10H,1H3,(H2,18,23,25)(H,19,21,22)
InChIKeyFZIZRRJHNUWNHL-UHFFFAOYSA-N
XLogP2.67
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide
CID 66489936
4-ethoxy-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6416813
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol
CID 5271129
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
5-methyl-N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412700
(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 8554903
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
5-methyl-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7514744
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea?
The IUPAC name of 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea (CID 10806537) is 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea.
What is the SMILES notation for 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea?
The canonical SMILES for 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea is Cn1c2ccccc2c2nnc(NNC(=O)Nc3ccccc3)nc21.
What is the InChIKey of 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea?
The InChIKey is FZIZRRJHNUWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-24-13-10-6-5-9-12(13)14-15(24)19-16(21-20-14)22-23-17(25)18-11-7-3-2-4-8-11/h2-10H,1H3,(H2,18,23,25)(H,19,21,22).
What are the key properties of 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea?
1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea has a molecular weight of 333.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea is sourced from PubChem (CID 10806537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).