4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

C12H13N3S — CID 2729301

IUPAC4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCC=Cc1ccccc1
InChIInChI=1S/C12H13N3S/c1-15-10-13-14-12(15)16-9-5-8-11-6-3-2-4-7-11/h2-8,10H,9H2,1H3
InChIKeyFSNYXQZDOOQNCW-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.62
Rot. Bonds4

About 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 2729301) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID2729301
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCC=Cc1ccccc1
InChIInChI=1S/C12H13N3S/c1-15-10-13-14-12(15)16-9-5-8-11-6-3-2-4-7-11/h2-8,10H,9H2,1H3
InChIKeyFSNYXQZDOOQNCW-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (CID 2729301) is 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is Cn1cnnc1SCC=Cc1ccccc1.
What is the InChIKey of 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is FSNYXQZDOOQNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-15-10-13-14-12(15)16-9-5-8-11-6-3-2-4-7-11/h2-8,10H,9H2,1H3.
What are the key properties of 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 231.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 2729301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).