1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole

C16H18N6S — CID 72902110

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole
SMILESCCc1nc(SCc2ncnn2C2Cc3ccccc3C2)n[nH]1
InChIInChI=1S/C16H18N6S/c1-2-14-19-16(21-20-14)23-9-15-17-10-18-22(15)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,2,7-9H2,1H3,(H,19,20,21)
InChIKeyDILUSXKXMSXVRJ-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.59
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole

1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole (PubChem CID 72902110) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole
PubChem CID72902110
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole
SMILESCCc1nc(SCc2ncnn2C2Cc3ccccc3C2)n[nH]1
InChIInChI=1S/C16H18N6S/c1-2-14-19-16(21-20-14)23-9-15-17-10-18-22(15)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,2,7-9H2,1H3,(H,19,20,21)
InChIKeyDILUSXKXMSXVRJ-UHFFFAOYSA-N
XLogP2.59
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole (CID 72902110) is 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole is CCc1nc(SCc2ncnn2C2Cc3ccccc3C2)n[nH]1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole?
The InChIKey is DILUSXKXMSXVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-2-14-19-16(21-20-14)23-9-15-17-10-18-22(15)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,2,7-9H2,1H3,(H,19,20,21).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole?
1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole has a molecular weight of 326.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 72902110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).