2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C16H11Cl2N5OS — CID 135766351

IUPAC2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H11Cl2N5OS/c1-8(13-19-12-5-3-2-4-10(12)15(24)20-13)25-16-22-21-14-11(18)6-9(17)7-23(14)16/h2-8H,1H3,(H,19,20,24)/t8-/m0/s1
InChIKeyMPZKVNCHMSMVNO-QMMMGPOBSA-N
MW392.27 g/mol
LogP4.13
Rot. Bonds3

About 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135766351) has the molecular formula C16H11Cl2N5OS and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135766351
Molecular FormulaC16H11Cl2N5OS
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Name2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H11Cl2N5OS/c1-8(13-19-12-5-3-2-4-10(12)15(24)20-13)25-16-22-21-14-11(18)6-9(17)7-23(14)16/h2-8H,1H3,(H,19,20,24)/t8-/m0/s1
InChIKeyMPZKVNCHMSMVNO-QMMMGPOBSA-N
XLogP4.13
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744526
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
2-[1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46792446
2-[(1S)-1-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136865749
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135767559
2-[(1R)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135901142
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847826
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135766351) is 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is MPZKVNCHMSMVNO-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H11Cl2N5OS/c1-8(13-19-12-5-3-2-4-10(12)15(24)20-13)25-16-22-21-14-11(18)6-9(17)7-23(14)16/h2-8H,1H3,(H,19,20,24)/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 392.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135766351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).