2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C23H18ClN5O2S — CID 137292552

IUPAC2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12
InChIInChI=1S/C23H18ClN5O2S/c1-14-4-2-6-18-20(14)25-19(26-22(18)30)13-32-23-28-27-21(15-7-9-16(24)10-8-15)29(23)12-17-5-3-11-31-17/h2-11H,12-13H2,1H3,(H,25,26,30)
InChIKeyXOTWFVAPJKNPFJ-UHFFFAOYSA-N
MW463.95 g/mol
LogP5.08
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 137292552) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID137292552
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12
InChIInChI=1S/C23H18ClN5O2S/c1-14-4-2-6-18-20(14)25-19(26-22(18)30)13-32-23-28-27-21(15-7-9-16(24)10-8-15)29(23)12-17-5-3-11-31-17/h2-11H,12-13H2,1H3,(H,25,26,30)
InChIKeyXOTWFVAPJKNPFJ-UHFFFAOYSA-N
XLogP5.08
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
tert-butyl 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2427807
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 112785860
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
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CID 86901058
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3820337
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37082213
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 137292552) is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is XOTWFVAPJKNPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c1-14-4-2-6-18-20(14)25-19(26-22(18)30)13-32-23-28-27-21(15-7-9-16(24)10-8-15)29(23)12-17-5-3-11-31-17/h2-11H,12-13H2,1H3,(H,25,26,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 463.95 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137292552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).