[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride

C10H14ClN7O — CID 176917554

IUPAC[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCNC(=O)c1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.[Cl-]
InChIInChI=1S/C10H13N7O.ClH/c1-6(11)9-15-5-16-17(9)8-3-7(10(18)12-2)13-4-14-8;/h3-6H,11H2,1-2H3,(H,12,18);1H/t6-;/m0./s1
InChIKeySXEYSVVDUOUTHH-RGMNGODLSA-N
MW283.72 g/mol
LogP-4.28
Rot. Bonds3

About [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride

[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride (PubChem CID 176917554) has the molecular formula C10H14ClN7O and a molecular weight of 283.72 g/mol. Its IUPAC name is [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
PubChem CID176917554
Molecular FormulaC10H14ClN7O
Molecular Weight283.72 g/mol
Exact Mass283.09
IUPAC Name[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCNC(=O)c1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.[Cl-]
InChIInChI=1S/C10H13N7O.ClH/c1-6(11)9-15-5-16-17(9)8-3-7(10(18)12-2)13-4-14-8;/h3-6H,11H2,1-2H3,(H,12,18);1H/t6-;/m0./s1
InChIKeySXEYSVVDUOUTHH-RGMNGODLSA-N
XLogP-4.28
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The IUPAC name of [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride (CID 176917554) is [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The canonical SMILES for [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride is CNC(=O)c1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.[Cl-].
What is the InChIKey of [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The InChIKey is SXEYSVVDUOUTHH-RGMNGODLSA-N. The full InChI is InChI=1S/C10H13N7O.ClH/c1-6(11)9-15-5-16-17(9)8-3-7(10(18)12-2)13-4-14-8;/h3-6H,11H2,1-2H3,(H,12,18);1H/t6-;/m0./s1.
What are the key properties of [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride has a molecular weight of 283.72 g/mol, XLogP of -4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride is sourced from PubChem (CID 176917554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).