2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one

C23H16F3N5O2S2 — CID 136949082

IUPAC2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCc2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)nnc1-c1cccs1
InChIInChI=1S/C23H16F3N5O2S2/c1-33-17-6-3-2-5-16(17)31-20(18-7-4-10-34-18)29-30-22(31)35-12-19-27-15-9-8-13(23(24,25)26)11-14(15)21(32)28-19/h2-11H,12H2,1H3,(H,27,28,32)
InChIKeyZXQAYRHZHBXPBY-UHFFFAOYSA-N
MW515.54 g/mol
LogP5.55
Rot. Bonds6

About 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one

2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136949082) has the molecular formula C23H16F3N5O2S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136949082
Molecular FormulaC23H16F3N5O2S2
Molecular Weight515.54 g/mol
Exact Mass515.07
IUPAC Name2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCc2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)nnc1-c1cccs1
InChIInChI=1S/C23H16F3N5O2S2/c1-33-17-6-3-2-5-16(17)31-20(18-7-4-10-34-18)29-30-22(31)35-12-19-27-15-9-8-13(23(24,25)26)11-14(15)21(32)28-19/h2-11H,12H2,1H3,(H,27,28,32)
InChIKeyZXQAYRHZHBXPBY-UHFFFAOYSA-N
XLogP5.55
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-chloro-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729962
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
7-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112780422
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536789
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2407083
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666015
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536839
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxopyrido[1,2-a]pyrimidine-7-carbonitrile
CID 130201657
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 136949082) is 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one is COc1ccccc1-n1c(SCc2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)nnc1-c1cccs1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is ZXQAYRHZHBXPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2S2/c1-33-17-6-3-2-5-16(17)31-20(18-7-4-10-34-18)29-30-22(31)35-12-19-27-15-9-8-13(23(24,25)26)11-14(15)21(32)28-19/h2-11H,12H2,1H3,(H,27,28,32).
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 515.54 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).