5-(thian-4-yl)-1H-1,2,4-triazol-3-amine

C7H12N4S — CID 115016759

IUPAC5-(thian-4-yl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C2CCSCC2)n1
InChIInChI=1S/C7H12N4S/c8-7-9-6(10-11-7)5-1-3-12-4-2-5/h5H,1-4H2,(H3,8,9,10,11)
InChIKeyNOGFKBIMKUXILV-UHFFFAOYSA-N
MW184.27 g/mol
LogP1.00
Rot. Bonds1

About 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine

5-(thian-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 115016759) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(thian-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID115016759
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name5-(thian-4-yl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C2CCSCC2)n1
InChIInChI=1S/C7H12N4S/c8-7-9-6(10-11-7)5-1-3-12-4-2-5/h5H,1-4H2,(H3,8,9,10,11)
InChIKeyNOGFKBIMKUXILV-UHFFFAOYSA-N
XLogP1.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine (CID 115016759) is 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(C2CCSCC2)n1.
What is the InChIKey of 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is NOGFKBIMKUXILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c8-7-9-6(10-11-7)5-1-3-12-4-2-5/h5H,1-4H2,(H3,8,9,10,11).
What are the key properties of 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine?
5-(thian-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 184.27 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 115016759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).