1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile

C7H10N4O2 — CID 63930681

IUPAC1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile
SMILESCOCC(O)Cn1cnc(C#N)n1
InChIInChI=1S/C7H10N4O2/c1-13-4-6(12)3-11-5-9-7(2-8)10-11/h5-6,12H,3-4H2,1H3
InChIKeyKJQHYTQIZNNZSN-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.84
Rot. Bonds4

About 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile

1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 63930681) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile
PubChem CID63930681
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile
SMILESCOCC(O)Cn1cnc(C#N)n1
InChIInChI=1S/C7H10N4O2/c1-13-4-6(12)3-11-5-9-7(2-8)10-11/h5-6,12H,3-4H2,1H3
InChIKeyKJQHYTQIZNNZSN-UHFFFAOYSA-N
XLogP-0.84
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile (CID 63930681) is 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile is COCC(O)Cn1cnc(C#N)n1.
What is the InChIKey of 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is KJQHYTQIZNNZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-13-4-6(12)3-11-5-9-7(2-8)10-11/h5-6,12H,3-4H2,1H3.
What are the key properties of 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile?
1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 182.18 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxypropyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63930681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).