5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole

C10H17N3S — CID 80596502

IUPAC5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole
SMILESCCCc1nc(C2CCCCS2)n[nH]1
InChIInChI=1S/C10H17N3S/c1-2-5-9-11-10(13-12-9)8-6-3-4-7-14-8/h8H,2-7H2,1H3,(H,11,12,13)
InChIKeySZLPAAAIEGLMBX-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.72
Rot. Bonds3

About 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole

5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole (PubChem CID 80596502) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole
PubChem CID80596502
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole
SMILESCCCc1nc(C2CCCCS2)n[nH]1
InChIInChI=1S/C10H17N3S/c1-2-5-9-11-10(13-12-9)8-6-3-4-7-14-8/h8H,2-7H2,1H3,(H,11,12,13)
InChIKeySZLPAAAIEGLMBX-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole (CID 80596502) is 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole is CCCc1nc(C2CCCCS2)n[nH]1.
What is the InChIKey of 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole?
The InChIKey is SZLPAAAIEGLMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-5-9-11-10(13-12-9)8-6-3-4-7-14-8/h8H,2-7H2,1H3,(H,11,12,13).
What are the key properties of 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole?
5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole has a molecular weight of 211.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 80596502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).