10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C16H12BrN5OS — CID 136938885

IUPAC10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccncc2)C(=O)N1
InChIInChI=1S/C16H12BrN5OS/c1-24-16-20-15(23)13-11-8-10(17)2-3-12(11)19-14(22(13)21-16)9-4-6-18-7-5-9/h2-8,14H,1H3,(H,20,21,23)
InChIKeyKUGMTWWPHOIUQO-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.35
Rot. Bonds1

About 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938885) has the molecular formula C16H12BrN5OS and a molecular weight of 402.28 g/mol. Its IUPAC name is 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938885
Molecular FormulaC16H12BrN5OS
Molecular Weight402.28 g/mol
Exact Mass400.99
IUPAC Name10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccncc2)C(=O)N1
InChIInChI=1S/C16H12BrN5OS/c1-24-16-20-15(23)13-11-8-10(17)2-3-12(11)19-14(22(13)21-16)9-4-6-18-7-5-9/h2-8,14H,1H3,(H,20,21,23)
InChIKeyKUGMTWWPHOIUQO-UHFFFAOYSA-N
XLogP1.35
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938885) is 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccncc2)C(=O)N1.
What is the InChIKey of 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KUGMTWWPHOIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5OS/c1-24-16-20-15(23)13-11-8-10(17)2-3-12(11)19-14(22(13)21-16)9-4-6-18-7-5-9/h2-8,14H,1H3,(H,20,21,23).
What are the key properties of 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 402.28 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-methylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).