1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C17H23N5O — CID 71854046

IUPAC1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1ncnc1CNC(=O)NCC1(Cc2ccccc2)CCC1
InChIInChI=1S/C17H23N5O/c1-22-15(20-13-21-22)11-18-16(23)19-12-17(8-5-9-17)10-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,18,19,23)
InChIKeySNTJFZNUVFLZGV-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.03
Rot. Bonds6

About 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71854046) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71854046
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1ncnc1CNC(=O)NCC1(Cc2ccccc2)CCC1
InChIInChI=1S/C17H23N5O/c1-22-15(20-13-21-22)11-18-16(23)19-12-17(8-5-9-17)10-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,18,19,23)
InChIKeySNTJFZNUVFLZGV-UHFFFAOYSA-N
XLogP2.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71854046) is 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is Cn1ncnc1CNC(=O)NCC1(Cc2ccccc2)CCC1.
What is the InChIKey of 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is SNTJFZNUVFLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-22-15(20-13-21-22)11-18-16(23)19-12-17(8-5-9-17)10-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,18,19,23).
What are the key properties of 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 313.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylcyclobutyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71854046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).