1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea

C17H15N7O — CID 56791403

IUPAC1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(C#N)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C17H15N7O/c1-12(16-21-22-23-24(16)15-8-3-2-4-9-15)19-17(25)20-14-7-5-6-13(10-14)11-18/h2-10,12H,1H3,(H2,19,20,25)
InChIKeyKZENUKXUFJOBHI-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.42
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea

1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea (PubChem CID 56791403) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea
PubChem CID56791403
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea
SMILESCC(NC(=O)Nc1cccc(C#N)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C17H15N7O/c1-12(16-21-22-23-24(16)15-8-3-2-4-9-15)19-17(25)20-14-7-5-6-13(10-14)11-18/h2-10,12H,1H3,(H2,19,20,25)
InChIKeyKZENUKXUFJOBHI-UHFFFAOYSA-N
XLogP2.42
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405761
(2R)-2-amino-N-[1-(1-phenyltetrazol-5-yl)ethyl]propanamide
CID 119328864
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
CID 47075829
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-(3-cyanophenyl)-3-[4-(1-phenylethylamino)phenyl]urea
CID 60563611
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-(2,6-dichlorophenyl)-N-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]acetamide
CID 99160430
N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
[3-[1-(1-phenyltetrazol-5-yl)ethylamino]phenyl]methanol
CID 111477782
1-(3-cyanophenyl)-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 94817434

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea (CID 56791403) is 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea is CC(NC(=O)Nc1cccc(C#N)c1)c1nnnn1-c1ccccc1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
The InChIKey is KZENUKXUFJOBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-12(16-21-22-23-24(16)15-8-3-2-4-9-15)19-17(25)20-14-7-5-6-13(10-14)11-18/h2-10,12H,1H3,(H2,19,20,25).
What are the key properties of 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea has a molecular weight of 333.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea is sourced from PubChem (CID 56791403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).