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

C12H24N6 — CID 125443062

IUPAC5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine
SMILESC[C@@H](CN1CCCCCC1)NCc1nc(N)n[nH]1
InChIInChI=1S/C12H24N6/c1-10(9-18-6-4-2-3-5-7-18)14-8-11-15-12(13)17-16-11/h10,14H,2-9H2,1H3,(H3,13,15,16,17)/t10-/m0/s1
InChIKeyVJEAMQDTXYOOMQ-JTQLQIEISA-N
MW252.37 g/mol
LogP0.74
Rot. Bonds5

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

5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 125443062) has the molecular formula C12H24N6 and a molecular weight of 252.37 g/mol. Its IUPAC name is 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine
PubChem CID125443062
Molecular FormulaC12H24N6
Molecular Weight252.37 g/mol
Exact Mass252.21
IUPAC Name5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine
SMILESC[C@@H](CN1CCCCCC1)NCc1nc(N)n[nH]1
InChIInChI=1S/C12H24N6/c1-10(9-18-6-4-2-3-5-7-18)14-8-11-15-12(13)17-16-11/h10,14H,2-9H2,1H3,(H3,13,15,16,17)/t10-/m0/s1
InChIKeyVJEAMQDTXYOOMQ-JTQLQIEISA-N
XLogP0.74
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine (CID 125443062) is 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine is C[C@@H](CN1CCCCCC1)NCc1nc(N)n[nH]1.
What is the InChIKey of 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is VJEAMQDTXYOOMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N6/c1-10(9-18-6-4-2-3-5-7-18)14-8-11-15-12(13)17-16-11/h10,14H,2-9H2,1H3,(H3,13,15,16,17)/t10-/m0/s1.
What are the key properties of 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine?
5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 252.37 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 125443062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).