3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one

C16H25N7O2 — CID 70777200

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCOCCn1ccnc1C1CCCN(C(=O)CCc2nc(N)n[nH]2)C1
InChIInChI=1S/C16H25N7O2/c1-25-10-9-22-8-6-18-15(22)12-3-2-7-23(11-12)14(24)5-4-13-19-16(17)21-20-13/h6,8,12H,2-5,7,9-11H2,1H3,(H3,17,19,20,21)
InChIKeyTWVJPXNCCSLJJA-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.57
Rot. Bonds7

About 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one

3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 70777200) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
PubChem CID70777200
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCOCCn1ccnc1C1CCCN(C(=O)CCc2nc(N)n[nH]2)C1
InChIInChI=1S/C16H25N7O2/c1-25-10-9-22-8-6-18-15(22)12-3-2-7-23(11-12)14(24)5-4-13-19-16(17)21-20-13/h6,8,12H,2-5,7,9-11H2,1H3,(H3,17,19,20,21)
InChIKeyTWVJPXNCCSLJJA-UHFFFAOYSA-N
XLogP0.57
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one (CID 70777200) is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one is COCCn1ccnc1C1CCCN(C(=O)CCc2nc(N)n[nH]2)C1.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is TWVJPXNCCSLJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-25-10-9-22-8-6-18-15(22)12-3-2-7-23(11-12)14(24)5-4-13-19-16(17)21-20-13/h6,8,12H,2-5,7,9-11H2,1H3,(H3,17,19,20,21).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 347.42 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70777200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).