4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole

C17H15N3O2S2 — CID 102362841

IUPAC4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccsc3C=C3CC3)nn2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-12-2-6-14(7-3-12)24(21,22)20-11-16(18-19-20)15-8-9-23-17(15)10-13-4-5-13/h2-3,6-11H,4-5H2,1H3
InChIKeyDAIBKLNODLFVKI-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.73
Rot. Bonds4

About 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole

4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 102362841) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID102362841
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccsc3C=C3CC3)nn2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-12-2-6-14(7-3-12)24(21,22)20-11-16(18-19-20)15-8-9-23-17(15)10-13-4-5-13/h2-3,6-11H,4-5H2,1H3
InChIKeyDAIBKLNODLFVKI-UHFFFAOYSA-N
XLogP3.73
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[Bis(ethylsulfanyl)methyl]-4-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138970414
4-[2-[Bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138970415
1-[(4-Methylphenyl)sulfonyl]-4-phenyl-1 h-1,2,3-triazole
CID 72947015
5-Phenyl-1-tosyl-1,2,3-triazole
CID 101802934
1-(4-Methylphenyl)sulfonyl-4-thiophen-3-yltriazole
CID 102400834
1-Methylsulfonyl-4-thiophen-3-yltriazole
CID 135083839
1-(4-Methylphenyl)sulfonyl-4-thiophen-2-yltriazole
CID 141510484
4-[2-[Bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 132603215
4-[4-(Methylsulfonyl)phenyl]-1H-1,2,3-triazole
CID 134818560
4-Phenyl-2-(2-thiophen-2-ylpropan-2-yl)triazole
CID 134968307
4-[2-[Bis(propan-2-ylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138970417
4-[2-[Bis[(4-methylphenyl)sulfanyl]methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138971107

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole (CID 102362841) is 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3C=C3CC3)nn2)cc1.
What is the InChIKey of 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is DAIBKLNODLFVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-12-2-6-14(7-3-12)24(21,22)20-11-16(18-19-20)15-8-9-23-17(15)10-13-4-5-13/h2-3,6-11H,4-5H2,1H3.
What are the key properties of 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 357.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylidenemethyl)thiophen-3-yl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 102362841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).