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

C10H18N4S — CID 115035822

IUPAC3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(C2CCCSC2)n[nH]1
InChIInChI=1S/C10H18N4S/c11-5-1-4-9-12-10(14-13-9)8-3-2-6-15-7-8/h8H,1-7,11H2,(H,12,13,14)
InChIKeyHGPQTLBLRSPQGT-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.31
Rot. Bonds4

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

3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 115035822) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID115035822
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(C2CCCSC2)n[nH]1
InChIInChI=1S/C10H18N4S/c11-5-1-4-9-12-10(14-13-9)8-3-2-6-15-7-8/h8H,1-7,11H2,(H,12,13,14)
InChIKeyHGPQTLBLRSPQGT-UHFFFAOYSA-N
XLogP1.31
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 115035822) is 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc(C2CCCSC2)n[nH]1.
What is the InChIKey of 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is HGPQTLBLRSPQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c11-5-1-4-9-12-10(14-13-9)8-3-2-6-15-7-8/h8H,1-7,11H2,(H,12,13,14).
What are the key properties of 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 226.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thian-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 115035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).