2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide

C9H14N6O — CID 63222106

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
SMILESCC(CC#N)N(C)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H14N6O/c1-7(3-4-10)14(2)8(16)5-15-6-12-9(11)13-15/h6-7H,3,5H2,1-2H3,(H2,11,13)
InChIKeyVVYPWXIARFNRFH-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.38
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide (PubChem CID 63222106) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
PubChem CID63222106
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
SMILESCC(CC#N)N(C)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H14N6O/c1-7(3-4-10)14(2)8(16)5-15-6-12-9(11)13-15/h6-7H,3,5H2,1-2H3,(H2,11,13)
InChIKeyVVYPWXIARFNRFH-UHFFFAOYSA-N
XLogP-0.38
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide (CID 63222106) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide is CC(CC#N)N(C)C(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
The InChIKey is VVYPWXIARFNRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-7(3-4-10)14(2)8(16)5-15-6-12-9(11)13-15/h6-7H,3,5H2,1-2H3,(H2,11,13).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide has a molecular weight of 222.25 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 63222106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).