1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea

C9H13N7O2 — CID 30921531

IUPAC1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(C)c1noc(CNC(=O)Nc2ncn[nH]2)n1
InChIInChI=1S/C9H13N7O2/c1-5(2)7-13-6(18-16-7)3-10-9(17)14-8-11-4-12-15-8/h4-5H,3H2,1-2H3,(H3,10,11,12,14,15,17)
InChIKeyAJCVPPSMAVPDNS-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.63
Rot. Bonds4

About 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 30921531) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID30921531
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(C)c1noc(CNC(=O)Nc2ncn[nH]2)n1
InChIInChI=1S/C9H13N7O2/c1-5(2)7-13-6(18-16-7)3-10-9(17)14-8-11-4-12-15-8/h4-5H,3H2,1-2H3,(H3,10,11,12,14,15,17)
InChIKeyAJCVPPSMAVPDNS-UHFFFAOYSA-N
XLogP0.63
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea (CID 30921531) is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea is CC(C)c1noc(CNC(=O)Nc2ncn[nH]2)n1.
What is the InChIKey of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is AJCVPPSMAVPDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-5(2)7-13-6(18-16-7)3-10-9(17)14-8-11-4-12-15-8/h4-5H,3H2,1-2H3,(H3,10,11,12,14,15,17).
What are the key properties of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea?
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 251.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 30921531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).