5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

C23H18ClN5OS — CID 55856978

IUPAC5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3cc(Cl)ccc3OCc3cccnc3)n2n1
InChIInChI=1S/C23H18ClN5OS/c1-15-26-22-19-6-2-3-7-20(19)27-23(29(22)28-15)31-14-17-11-18(24)8-9-21(17)30-13-16-5-4-10-25-12-16/h2-12H,13-14H2,1H3
InChIKeyGDAXCUSROKEVLQ-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.51
Rot. Bonds6

About 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 55856978) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID55856978
Molecular FormulaC23H18ClN5OS
Molecular Weight447.95 g/mol
Exact Mass447.09
IUPAC Name5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3cc(Cl)ccc3OCc3cccnc3)n2n1
InChIInChI=1S/C23H18ClN5OS/c1-15-26-22-19-6-2-3-7-20(19)27-23(29(22)28-15)31-14-17-11-18(24)8-9-21(17)30-13-16-5-4-10-25-12-16/h2-12H,13-14H2,1H3
InChIKeyGDAXCUSROKEVLQ-UHFFFAOYSA-N
XLogP5.51
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline with MolForge

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Related Compounds

2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 60523061
3-[[4-chloro-2-(chloromethyl)phenoxy]methyl]pyridine
CID 39869127
5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585516
N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
CID 55767821
1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16582127
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 6624310
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 43275372
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 55482715
3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 86879280
5-[2-(3-fluorophenoxy)ethylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 39537017
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 56575856

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 55856978) is 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3ccccc3nc(SCc3cc(Cl)ccc3OCc3cccnc3)n2n1.
What is the InChIKey of 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is GDAXCUSROKEVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c1-15-26-22-19-6-2-3-7-20(19)27-23(29(22)28-15)31-14-17-11-18(24)8-9-21(17)30-13-16-5-4-10-25-12-16/h2-12H,13-14H2,1H3.
What are the key properties of 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 447.95 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 55856978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).