1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea

C5H9N5O2 — CID 83100933

IUPAC1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea
SMILESCNC(=O)Nc1nc(OC)n[nH]1
InChIInChI=1S/C5H9N5O2/c1-6-4(11)7-3-8-5(12-2)10-9-3/h1-2H3,(H3,6,7,8,9,10,11)
InChIKeyDHQREVYTZURGEM-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.44
Rot. Bonds2

About 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea

1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea (PubChem CID 83100933) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea.

Molecular Properties

Compound Name1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea
PubChem CID83100933
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Name1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea
SMILESCNC(=O)Nc1nc(OC)n[nH]1
InChIInChI=1S/C5H9N5O2/c1-6-4(11)7-3-8-5(12-2)10-9-3/h1-2H3,(H3,6,7,8,9,10,11)
InChIKeyDHQREVYTZURGEM-UHFFFAOYSA-N
XLogP-0.44
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
The IUPAC name of 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea (CID 83100933) is 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea.
What is the SMILES notation for 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
The canonical SMILES for 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea is CNC(=O)Nc1nc(OC)n[nH]1.
What is the InChIKey of 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
The InChIKey is DHQREVYTZURGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2/c1-6-4(11)7-3-8-5(12-2)10-9-3/h1-2H3,(H3,6,7,8,9,10,11).
What are the key properties of 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea?
1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea has a molecular weight of 171.16 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylurea is sourced from PubChem (CID 83100933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).