4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole

C9H11N3S2 — CID 68518939

IUPAC4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole
SMILESCSCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C9H11N3S2/c1-13-7-8-5-12(11-10-8)6-9-3-2-4-14-9/h2-5H,6-7H2,1H3
InChIKeyBEYMQWZSQYRJCP-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.25
Rot. Bonds4

About 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole

4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole (PubChem CID 68518939) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole
PubChem CID68518939
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole
SMILESCSCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C9H11N3S2/c1-13-7-8-5-12(11-10-8)6-9-3-2-4-14-9/h2-5H,6-7H2,1H3
InChIKeyBEYMQWZSQYRJCP-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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Related Compounds

N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 28139267
3-[(5-Methyltriazol-1-yl)methyl]-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519644
1-(1-phenylethyl)-4-[(Z)-2-thiophen-2-ylethenyl]triazole
CID 168270673
1-prop-2-enyl-4-[(E)-2-thiophen-2-ylethenyl]triazole
CID 168272163
1-propyl-4-[(E)-2-thiophen-2-ylethenyl]triazole
CID 168276017
1-prop-2-enyl-4-[(Z)-2-thiophen-2-ylethenyl]triazole
CID 168285403
4-[4-[(Z)-2-thiophen-2-ylethenyl]triazol-1-yl]butan-1-ol
CID 168295925
1-propyl-4-[(Z)-2-thiophen-2-ylethenyl]triazole
CID 168296645
1-Benzyl-4-thiophen-2-yltriazole
CID 11715687
1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(2-thienylmethyl)-1,4-diazepane
CID 56886664
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 134793265
1-Phenyl-4-(thiophen-2-ylselanylmethyl)triazole
CID 172470738

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole?
The IUPAC name of 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole (CID 68518939) is 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole?
The canonical SMILES for 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole is CSCc1cn(Cc2cccs2)nn1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole?
The InChIKey is BEYMQWZSQYRJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-13-7-8-5-12(11-10-8)6-9-3-2-4-14-9/h2-5H,6-7H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)-1-(thiophen-2-ylmethyl)triazole?
4-(methylsulfanylmethyl)-1-(thiophen-2-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-2-ylmethyl)triazole is sourced from PubChem (CID 68518939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).