6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline

C19H16BrN5OS — CID 86946063

IUPAC6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline
SMILESCCn1c(Sc2ncnc3ccc(Br)cc23)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H16BrN5OS/c1-3-25-17(12-4-7-14(26-2)8-5-12)23-24-19(25)27-18-15-10-13(20)6-9-16(15)21-11-22-18/h4-11H,3H2,1-2H3
InChIKeyIMJNTMFUIFKKRJ-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.83
Rot. Bonds5

About 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline

6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline (PubChem CID 86946063) has the molecular formula C19H16BrN5OS and a molecular weight of 442.34 g/mol. Its IUPAC name is 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline.

Molecular Properties

Compound Name6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline
PubChem CID86946063
Molecular FormulaC19H16BrN5OS
Molecular Weight442.34 g/mol
Exact Mass441.03
IUPAC Name6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline
SMILESCCn1c(Sc2ncnc3ccc(Br)cc23)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H16BrN5OS/c1-3-25-17(12-4-7-14(26-2)8-5-12)23-24-19(25)27-18-15-10-13(20)6-9-16(15)21-11-22-18/h4-11H,3H2,1-2H3
InChIKeyIMJNTMFUIFKKRJ-UHFFFAOYSA-N
XLogP4.83
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylquinazoline
CID 133426978
4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
CID 133444102
6-ethyl-4-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 31540034
4-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-methylquinazoline
CID 133427285
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3274242
6-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline
CID 87020711
6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine
CID 21002527
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
CID 24561393
9-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 175889989
6-methyl-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426925

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
The IUPAC name of 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline (CID 86946063) is 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline.
What is the SMILES notation for 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
The canonical SMILES for 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline is CCn1c(Sc2ncnc3ccc(Br)cc23)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
The InChIKey is IMJNTMFUIFKKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5OS/c1-3-25-17(12-4-7-14(26-2)8-5-12)23-24-19(25)27-18-15-10-13(20)6-9-16(15)21-11-22-18/h4-11H,3H2,1-2H3.
What are the key properties of 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline has a molecular weight of 442.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline is sourced from PubChem (CID 86946063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).