4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole

C9H11N3S2 — CID 68515541

IUPAC4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESCSCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C9H11N3S2/c1-13-7-9-5-12(11-10-9)4-8-2-3-14-6-8/h2-3,5-6H,4,7H2,1H3
InChIKeyDPQNGPUSJWNNSI-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.25
Rot. Bonds4

About 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole

4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole (PubChem CID 68515541) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
PubChem CID68515541
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESCSCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C9H11N3S2/c1-13-7-9-5-12(11-10-9)4-8-2-3-14-6-8/h2-3,5-6H,4,7H2,1H3
InChIKeyDPQNGPUSJWNNSI-UHFFFAOYSA-N
XLogP2.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole?
The IUPAC name of 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole (CID 68515541) is 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole?
The canonical SMILES for 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole is CSCc1cn(Cc2ccsc2)nn1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole?
The InChIKey is DPQNGPUSJWNNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-13-7-9-5-12(11-10-9)4-8-2-3-14-6-8/h2-3,5-6H,4,7H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole?
4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole has a molecular weight of 225.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole is sourced from PubChem (CID 68515541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).