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

C16H19N7O2 — CID 31015493

IUPAC1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCCc1nc(NC(=O)N(C)Cc2noc(-c3ccccc3)n2)n[nH]1
InChIInChI=1S/C16H19N7O2/c1-3-7-12-18-15(21-20-12)19-16(24)23(2)10-13-17-14(25-22-13)11-8-5-4-6-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyCBLQNEODQGXHGY-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.47
Rot. Bonds6

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

1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea (PubChem CID 31015493) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea
PubChem CID31015493
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCCc1nc(NC(=O)N(C)Cc2noc(-c3ccccc3)n2)n[nH]1
InChIInChI=1S/C16H19N7O2/c1-3-7-12-18-15(21-20-12)19-16(24)23(2)10-13-17-14(25-22-13)11-8-5-4-6-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyCBLQNEODQGXHGY-UHFFFAOYSA-N
XLogP2.47
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea (CID 31015493) is 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea is CCCc1nc(NC(=O)N(C)Cc2noc(-c3ccccc3)n2)n[nH]1.
What is the InChIKey of 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea?
The InChIKey is CBLQNEODQGXHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-3-7-12-18-15(21-20-12)19-16(24)23(2)10-13-17-14(25-22-13)11-8-5-4-6-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea?
1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea has a molecular weight of 341.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-1H-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 31015493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).