4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline

C18H13ClFN5OS — CID 133427085

IUPAC4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
SMILESCn1c(COc2ccc(Cl)cc2)nnc1Sc1ncnc2ccc(F)cc12
InChIInChI=1S/C18H13ClFN5OS/c1-25-16(9-26-13-5-2-11(19)3-6-13)23-24-18(25)27-17-14-8-12(20)4-7-15(14)21-10-22-17/h2-8,10H,9H2,1H3
InChIKeyHBUMEKZFPKOLIN-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.28
Rot. Bonds5

About 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline (PubChem CID 133427085) has the molecular formula C18H13ClFN5OS and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
PubChem CID133427085
Molecular FormulaC18H13ClFN5OS
Molecular Weight401.85 g/mol
Exact Mass401.05
IUPAC Name4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
SMILESCn1c(COc2ccc(Cl)cc2)nnc1Sc1ncnc2ccc(F)cc12
InChIInChI=1S/C18H13ClFN5OS/c1-25-16(9-26-13-5-2-11(19)3-6-13)23-24-18(25)27-17-14-8-12(20)4-7-15(14)21-10-22-17/h2-8,10H,9H2,1H3
InChIKeyHBUMEKZFPKOLIN-UHFFFAOYSA-N
XLogP4.28
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline with MolForge

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Related Compounds

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
CID 133408272
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21164557
N-[(4-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633574
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78763809
3-[(4-bromophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17304792
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
N-(2,4-dichlorophenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633530

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
The IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline (CID 133427085) is 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline.
What is the SMILES notation for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
The canonical SMILES for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline is Cn1c(COc2ccc(Cl)cc2)nnc1Sc1ncnc2ccc(F)cc12.
What is the InChIKey of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
The InChIKey is HBUMEKZFPKOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5OS/c1-25-16(9-26-13-5-2-11(19)3-6-13)23-24-18(25)27-17-14-8-12(20)4-7-15(14)21-10-22-17/h2-8,10H,9H2,1H3.
What are the key properties of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline has a molecular weight of 401.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline is sourced from PubChem (CID 133427085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).