2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide

C12H10ClN5O — CID 66489936

IUPAC2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide
SMILESCn1c2ccccc2c2nnc(NC(=O)CCl)nc21
InChIInChI=1S/C12H10ClN5O/c1-18-8-5-3-2-4-7(8)10-11(18)15-12(17-16-10)14-9(19)6-13/h2-5H,6H2,1H3,(H,14,15,17,19)
InChIKeyXIGHGKXHQLHBMG-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.69
Rot. Bonds2

About 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide

2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide (PubChem CID 66489936) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide
PubChem CID66489936
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide
SMILESCn1c2ccccc2c2nnc(NC(=O)CCl)nc21
InChIInChI=1S/C12H10ClN5O/c1-18-8-5-3-2-4-7(8)10-11(18)15-12(17-16-10)14-9(19)6-13/h2-5H,6H2,1H3,(H,14,15,17,19)
InChIKeyXIGHGKXHQLHBMG-UHFFFAOYSA-N
XLogP1.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6416813
1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea
CID 10806537
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
2-methyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-2-phenylpropan-1-ol
CID 5271129
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
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide?
The IUPAC name of 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide (CID 66489936) is 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide?
The canonical SMILES for 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide is Cn1c2ccccc2c2nnc(NC(=O)CCl)nc21.
What is the InChIKey of 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide?
The InChIKey is XIGHGKXHQLHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-18-8-5-3-2-4-7(8)10-11(18)15-12(17-16-10)14-9(19)6-13/h2-5H,6H2,1H3,(H,14,15,17,19).
What are the key properties of 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide?
2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide has a molecular weight of 275.70 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)acetamide is sourced from PubChem (CID 66489936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).