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

C17H15N3O2S — CID 690674

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-20-16(13-5-3-2-4-6-13)18-19-17(20)23-10-12-7-8-14-15(9-12)22-11-21-14/h2-9H,10-11H2,1H3
InChIKeyGNRDOSDAWZCYSK-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.50
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 690674) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID690674
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-20-16(13-5-3-2-4-6-13)18-19-17(20)23-10-12-7-8-14-15(9-12)22-11-21-14/h2-9H,10-11H2,1H3
InChIKeyGNRDOSDAWZCYSK-UHFFFAOYSA-N
XLogP3.50
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 778140
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244
4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
CID 7246673
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole (CID 690674) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole is Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is GNRDOSDAWZCYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-20-16(13-5-3-2-4-6-13)18-19-17(20)23-10-12-7-8-14-15(9-12)22-11-21-14/h2-9H,10-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 325.39 g/mol, XLogP of 3.50, 4 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)-4-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 690674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).