ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium

C12H20N7O2+ — CID 176683148

IUPACethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium
SMILESCC.COC(=O)Nc1cc(-n2ncnc2C(C)[NH3+])ncn1
InChIInChI=1S/C10H13N7O2.C2H6/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2;1-2/h3-6H,11H2,1-2H3,(H,12,13,16,18);1-2H3/p+1
InChIKeyOMKNVKCKTAFJBI-UHFFFAOYSA-O
MW294.34 g/mol
LogP0.56
Rot. Bonds3

About ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium

ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium (PubChem CID 176683148) has the molecular formula C12H20N7O2+ and a molecular weight of 294.34 g/mol. Its IUPAC name is ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium.

Molecular Properties

Compound Nameethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium
PubChem CID176683148
Molecular FormulaC12H20N7O2+
Molecular Weight294.34 g/mol
Exact Mass294.17
IUPAC Nameethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium
SMILESCC.COC(=O)Nc1cc(-n2ncnc2C(C)[NH3+])ncn1
InChIInChI=1S/C10H13N7O2.C2H6/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2;1-2/h3-6H,11H2,1-2H3,(H,12,13,16,18);1-2H3/p+1
InChIKeyOMKNVKCKTAFJBI-UHFFFAOYSA-O
XLogP0.56
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium?
The IUPAC name of ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium (CID 176683148) is ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium.
What is the SMILES notation for ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium?
The canonical SMILES for ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium is CC.COC(=O)Nc1cc(-n2ncnc2C(C)[NH3+])ncn1.
What is the InChIKey of ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium?
The InChIKey is OMKNVKCKTAFJBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N7O2.C2H6/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2;1-2/h3-6H,11H2,1-2H3,(H,12,13,16,18);1-2H3/p+1.
What are the key properties of ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium?
ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium has a molecular weight of 294.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethylazanium is sourced from PubChem (CID 176683148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).