3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole

C19H17N3O2S — CID 7420557

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
SMILESc1ccc(-n2nc(SCc3ccc4c(c3)OCO4)nc2C2CC2)cc1
InChIInChI=1S/C19H17N3O2S/c1-2-4-15(5-3-1)22-18(14-7-8-14)20-19(21-22)25-11-13-6-9-16-17(10-13)24-12-23-16/h1-6,9-10,14H,7-8,11-12H2
InChIKeyFQIFUBGDTZZPSA-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.17
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole (PubChem CID 7420557) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
PubChem CID7420557
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
SMILESc1ccc(-n2nc(SCc3ccc4c(c3)OCO4)nc2C2CC2)cc1
InChIInChI=1S/C19H17N3O2S/c1-2-4-15(5-3-1)22-18(14-7-8-14)20-19(21-22)25-11-13-6-9-16-17(10-13)24-12-23-16/h1-6,9-10,14H,7-8,11-12H2
InChIKeyFQIFUBGDTZZPSA-UHFFFAOYSA-N
XLogP4.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 60559001
3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870378
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9262379
2-[5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]acetamide
CID 9451445
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylimidazo[1,2-a]pyridine
CID 4805210
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 55987878
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37095987
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
CID 126829819
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
N-carbamoyl-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300780

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole (CID 7420557) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole is c1ccc(-n2nc(SCc3ccc4c(c3)OCO4)nc2C2CC2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole?
The InChIKey is FQIFUBGDTZZPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-4-15(5-3-1)22-18(14-7-8-14)20-19(21-22)25-11-13-6-9-16-17(10-13)24-12-23-16/h1-6,9-10,14H,7-8,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole has a molecular weight of 351.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 7420557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).