3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C14H16N6S2 — CID 75400774

IUPAC3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C14H16N6S2/c1-20-12(7-10-3-2-6-21-10)17-19-14(20)22-8-11-15-13(18-16-11)9-4-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,18)
InChIKeyQEPGATQUSYBHRA-UHFFFAOYSA-N
MW332.46 g/mol
LogP2.76
Rot. Bonds6

About 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole

3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 75400774) has the molecular formula C14H16N6S2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID75400774
Molecular FormulaC14H16N6S2
Molecular Weight332.46 g/mol
Exact Mass332.09
IUPAC Name3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C14H16N6S2/c1-20-12(7-10-3-2-6-21-10)17-19-14(20)22-8-11-15-13(18-16-11)9-4-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,18)
InChIKeyQEPGATQUSYBHRA-UHFFFAOYSA-N
XLogP2.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 75400774) is 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is Cn1c(Cc2cccs2)nnc1SCc1nc(C2CC2)n[nH]1.
What is the InChIKey of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is QEPGATQUSYBHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S2/c1-20-12(7-10-3-2-6-21-10)17-19-14(20)22-8-11-15-13(18-16-11)9-4-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,18).
What are the key properties of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 332.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 75400774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).