1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea

C14H17N5O2 — CID 90805878

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
SMILESCC(=O)CNC(=O)NCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C14H17N5O2/c1-11(20)7-15-14(21)16-8-13-10-19(18-17-13)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H2,15,16,21)
InChIKeyGQPINQFYXJASFU-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.71
Rot. Bonds6

About 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea

1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea (PubChem CID 90805878) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
PubChem CID90805878
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea
SMILESCC(=O)CNC(=O)NCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C14H17N5O2/c1-11(20)7-15-14(21)16-8-13-10-19(18-17-13)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H2,15,16,21)
InChIKeyGQPINQFYXJASFU-UHFFFAOYSA-N
XLogP0.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
N-[(1-benzyltriazol-4-yl)methyl]furan-2-carboxamide
CID 102109798
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
CID 66555296
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
1,4-dibenzyltriazole
CID 56663361
N-[(1-benzyltriazol-4-yl)methyl]cyclopropanamine
CID 66193410
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea (CID 90805878) is 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea is CC(=O)CNC(=O)NCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea?
The InChIKey is GQPINQFYXJASFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-11(20)7-15-14(21)16-8-13-10-19(18-17-13)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H2,15,16,21).
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea?
1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea has a molecular weight of 287.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)methyl]-3-(2-oxopropyl)urea is sourced from PubChem (CID 90805878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).