2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile

C12H8BrN5S — CID 54587804

IUPAC2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile
SMILESCc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1
InChIInChI=1S/C12H8BrN5S/c1-7-15-11-9-6-8(13)2-3-10(9)16-12(18(11)17-7)19-5-4-14/h2-3,6H,5H2,1H3
InChIKeyZACOROICAKOFAL-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.96
Rot. Bonds2

About 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile

2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile (PubChem CID 54587804) has the molecular formula C12H8BrN5S and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile
PubChem CID54587804
Molecular FormulaC12H8BrN5S
Molecular Weight334.20 g/mol
Exact Mass332.97
IUPAC Name2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile
SMILESCc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1
InChIInChI=1S/C12H8BrN5S/c1-7-15-11-9-6-8(13)2-3-10(9)16-12(18(11)17-7)19-5-4-14/h2-3,6H,5H2,1H3
InChIKeyZACOROICAKOFAL-UHFFFAOYSA-N
XLogP2.96
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile (CID 54587804) is 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile is Cc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1.
What is the InChIKey of 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
The InChIKey is ZACOROICAKOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5S/c1-7-15-11-9-6-8(13)2-3-10(9)16-12(18(11)17-7)19-5-4-14/h2-3,6H,5H2,1H3.
What are the key properties of 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile has a molecular weight of 334.20 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-bromo-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 54587804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).