1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone

C27H19Cl2N5OS — CID 4074840

IUPAC1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H19Cl2N5OS/c28-20-11-9-16(13-21(20)29)24(35)15-36-27-31-23-8-4-2-6-19(23)26-32-25(33-34(26)27)12-10-17-14-30-22-7-3-1-5-18(17)22/h1-9,11,13-14,30H,10,12,15H2
InChIKeyKBLAEJISMTXYCS-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.83
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone

1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone (PubChem CID 4074840) has the molecular formula C27H19Cl2N5OS and a molecular weight of 532.46 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
PubChem CID4074840
Molecular FormulaC27H19Cl2N5OS
Molecular Weight532.46 g/mol
Exact Mass531.07
IUPAC Name1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H19Cl2N5OS/c28-20-11-9-16(13-21(20)29)24(35)15-36-27-31-23-8-4-2-6-19(23)26-32-25(33-34(26)27)12-10-17-14-30-22-7-3-1-5-18(17)22/h1-9,11,13-14,30H,10,12,15H2
InChIKeyKBLAEJISMTXYCS-UHFFFAOYSA-N
XLogP6.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1H-indol-3-yl)ethyl]-5-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 4074845
1-phenyl-2-[[2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
CID 4075040
2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone
CID 4068977
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 747420
3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 9381565
1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16582127
1-(3,4-dichlorophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 3982798
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
CID 2828877
2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
CID 11336833
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763
1-(4-methoxyphenyl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16585536
N-[1-[4-[2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24601210

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone (CID 4074840) is 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone is O=C(CSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?
The InChIKey is KBLAEJISMTXYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N5OS/c28-20-11-9-16(13-21(20)29)24(35)15-36-27-31-23-8-4-2-6-19(23)26-32-25(33-34(26)27)12-10-17-14-30-22-7-3-1-5-18(17)22/h1-9,11,13-14,30H,10,12,15H2.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?
1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone has a molecular weight of 532.46 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[[2-[2-(1H-indol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 4074840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).