1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea

C19H21N7O3 — CID 23660577

IUPAC1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea
SMILESNn1c(Cc2ccccc2)nn(CC(=O)NNC(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C19H21N7O3/c20-26-16(11-14-7-3-1-4-8-14)24-25(19(26)29)13-17(27)22-23-18(28)21-12-15-9-5-2-6-10-15/h1-10H,11-13,20H2,(H,22,27)(H2,21,23,28)
InChIKeyFFNFZQJMUPPAFS-UHFFFAOYSA-N
MW395.42 g/mol
LogP-0.12
Rot. Bonds6

About 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea

1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea (PubChem CID 23660577) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea.

Molecular Properties

Compound Name1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea
PubChem CID23660577
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea
SMILESNn1c(Cc2ccccc2)nn(CC(=O)NNC(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C19H21N7O3/c20-26-16(11-14-7-3-1-4-8-14)24-25(19(26)29)13-17(27)22-23-18(28)21-12-15-9-5-2-6-10-15/h1-10H,11-13,20H2,(H,22,27)(H2,21,23,28)
InChIKeyFFNFZQJMUPPAFS-UHFFFAOYSA-N
XLogP-0.12
TPSA136.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea?
The IUPAC name of 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea (CID 23660577) is 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea.
What is the SMILES notation for 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea?
The canonical SMILES for 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea is Nn1c(Cc2ccccc2)nn(CC(=O)NNC(=O)NCc2ccccc2)c1=O.
What is the InChIKey of 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea?
The InChIKey is FFNFZQJMUPPAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c20-26-16(11-14-7-3-1-4-8-14)24-25(19(26)29)13-17(27)22-23-18(28)21-12-15-9-5-2-6-10-15/h1-10H,11-13,20H2,(H,22,27)(H2,21,23,28).
What are the key properties of 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea?
1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea has a molecular weight of 395.42 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-amino-3-benzyl-5-oxo-1,2,4-triazol-1-yl)acetyl]amino]-3-benzylurea is sourced from PubChem (CID 23660577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).