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

C9H16N4O — CID 124509391

IUPAC3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc([C@@H]2CCOC2)n[nH]1
InChIInChI=1S/C9H16N4O/c10-4-1-2-8-11-9(13-12-8)7-3-5-14-6-7/h7H,1-6,10H2,(H,11,12,13)/t7-/m1/s1
InChIKeyCTCXVGVJAGZSLC-SSDOTTSWSA-N
MW196.25 g/mol
LogP0.20
Rot. Bonds4

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

3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 124509391) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID124509391
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc([C@@H]2CCOC2)n[nH]1
InChIInChI=1S/C9H16N4O/c10-4-1-2-8-11-9(13-12-8)7-3-5-14-6-7/h7H,1-6,10H2,(H,11,12,13)/t7-/m1/s1
InChIKeyCTCXVGVJAGZSLC-SSDOTTSWSA-N
XLogP0.20
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 124509391) is 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc([C@@H]2CCOC2)n[nH]1.
What is the InChIKey of 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is CTCXVGVJAGZSLC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N4O/c10-4-1-2-8-11-9(13-12-8)7-3-5-14-6-7/h7H,1-6,10H2,(H,11,12,13)/t7-/m1/s1.
What are the key properties of 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 196.25 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 124509391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).