(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine

C9H12N4S — CID 94573698

IUPAC(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC[C@H](N)c1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C9H12N4S/c1-2-6(10)8-11-9(13-12-8)7-4-3-5-14-7/h3-6H,2,10H2,1H3,(H,11,12,13)/t6-/m0/s1
InChIKeyQFUVMOUUUHINSG-LURJTMIESA-N
MW208.29 g/mol
LogP1.94
Rot. Bonds3

About (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine

(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 94573698) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID94573698
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC[C@H](N)c1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C9H12N4S/c1-2-6(10)8-11-9(13-12-8)7-4-3-5-14-7/h3-6H,2,10H2,1H3,(H,11,12,13)/t6-/m0/s1
InChIKeyQFUVMOUUUHINSG-LURJTMIESA-N
XLogP1.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine (CID 94573698) is (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine is CC[C@H](N)c1nc(-c2cccs2)n[nH]1.
What is the InChIKey of (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is QFUVMOUUUHINSG-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N4S/c1-2-6(10)8-11-9(13-12-8)7-4-3-5-14-7/h3-6H,2,10H2,1H3,(H,11,12,13)/t6-/m0/s1.
What are the key properties of (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine?
(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 208.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 94573698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).