1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine

C23H23N9 — CID 166455640

IUPAC1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine
SMILESC1=Nc2ccccc2NN1.CC.c1cc2ncncc2cn1.c1cnc2cnncc2c1
InChIInChI=1S/2C7H5N3.C7H7N3.C2H6/c1-2-8-3-6-4-9-5-10-7(1)6;1-2-6-4-9-10-5-7(6)8-3-1;1-2-4-7-6(3-1)8-5-9-10-7;1-2/h2*1-5H;1-5,10H,(H,8,9);1-2H3
InChIKeyKCUQHLZIBWOJIR-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.35
Rot. Bonds

About 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine

1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine (PubChem CID 166455640) has the molecular formula C23H23N9 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine
PubChem CID166455640
Molecular FormulaC23H23N9
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine
SMILESC1=Nc2ccccc2NN1.CC.c1cc2ncncc2cn1.c1cnc2cnncc2c1
InChIInChI=1S/2C7H5N3.C7H7N3.C2H6/c1-2-8-3-6-4-9-5-10-7(1)6;1-2-6-4-9-10-5-7(6)8-3-1;1-2-4-7-6(3-1)8-5-9-10-7;1-2/h2*1-5H;1-5,10H,(H,8,9);1-2H3
InChIKeyKCUQHLZIBWOJIR-UHFFFAOYSA-N
XLogP4.35
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine
CID 67067545
cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
CID 158080804
6,7-dihydro-1,7-naphthyridine;1,6-naphthyridine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;quinazoline;quinoline
CID 158662308
ethane;1,7-naphthyridine;quinoline
CID 145375138
1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;pteridine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimido[4,5-d]pyrimidine;pyrimido[5,4-d]pyrimidine;quinazoline;quinoxaline
CID 167559744
1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;pyrazino[2,3-b]pyrazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimido[4,5-d]pyrimidine;pyrimido[5,4-d]pyrimidine;quinoxaline
CID 162024202
cinnoline;ethane;isoquinoline;naphthalene;1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 158115391
pyrido[4,3-d]pyrimidine;dihydrochloride
CID 57495363
ethane;tetrakis(2-methylpropane);1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline
CID 159253000
ethane;isoquinoline;hexakis(2-methylpropane);2-methyl-1-propan-2-ylisoindole;naphthalene;quinazoline;quinoline
CID 160955429
1,2-dihydrocinnoline;quinazoline
CID 177193666
isocyanic acid;1,6-naphthyridine
CID 174611151

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine?
The IUPAC name of 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine (CID 166455640) is 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine?
The canonical SMILES for 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine is C1=Nc2ccccc2NN1.CC.c1cc2ncncc2cn1.c1cnc2cnncc2c1.
What is the InChIKey of 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine?
The InChIKey is KCUQHLZIBWOJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5N3.C7H7N3.C2H6/c1-2-8-3-6-4-9-5-10-7(1)6;1-2-6-4-9-10-5-7(6)8-3-1;1-2-4-7-6(3-1)8-5-9-10-7;1-2/h2*1-5H;1-5,10H,(H,8,9);1-2H3.
What are the key properties of 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine?
1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine has a molecular weight of 425.50 g/mol, XLogP of 4.35, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydro-1,2,4-benzotriazine;ethane;pyrido[2,3-d]pyridazine;pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 166455640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).