1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C14H17N9O2 — CID 74245924

IUPAC1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCN(c2ncnc3nc[nH]c23)CC(O)C1
InChIInChI=1S/C14H17N9O2/c24-10-3-21(11(25)5-23-9-15-6-20-23)1-2-22(4-10)14-12-13(17-7-16-12)18-8-19-14/h6-10,24H,1-5H2,(H,16,17,18,19)
InChIKeyKKFQKHOCLTYVPI-UHFFFAOYSA-N
MW343.35 g/mol
LogP-1.35
Rot. Bonds3

About 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 74245924) has the molecular formula C14H17N9O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID74245924
Molecular FormulaC14H17N9O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCN(c2ncnc3nc[nH]c23)CC(O)C1
InChIInChI=1S/C14H17N9O2/c24-10-3-21(11(25)5-23-9-15-6-20-23)1-2-22(4-10)14-12-13(17-7-16-12)18-8-19-14/h6-10,24H,1-5H2,(H,16,17,18,19)
InChIKeyKKFQKHOCLTYVPI-UHFFFAOYSA-N
XLogP-1.35
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 74245924) is 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCN(c2ncnc3nc[nH]c23)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is KKFQKHOCLTYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N9O2/c24-10-3-21(11(25)5-23-9-15-6-20-23)1-2-22(4-10)14-12-13(17-7-16-12)18-8-19-14/h6-10,24H,1-5H2,(H,16,17,18,19).
What are the key properties of 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 343.35 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 74245924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).