1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea

C16H21N7O — CID 86797560

IUPAC1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
SMILESCCC(CC#N)NC(=O)Nc1ccccc1-c1nnnn1C(C)C
InChIInChI=1S/C16H21N7O/c1-4-12(9-10-17)18-16(24)19-14-8-6-5-7-13(14)15-20-21-22-23(15)11(2)3/h5-8,11-12H,4,9H2,1-3H3,(H2,18,19,24)
InChIKeyCTUBGVSZUBJTHH-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.73
Rot. Bonds6

About 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea

1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea (PubChem CID 86797560) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
PubChem CID86797560
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
SMILESCCC(CC#N)NC(=O)Nc1ccccc1-c1nnnn1C(C)C
InChIInChI=1S/C16H21N7O/c1-4-12(9-10-17)18-16(24)19-14-8-6-5-7-13(14)15-20-21-22-23(15)11(2)3/h5-8,11-12H,4,9H2,1-3H3,(H2,18,19,24)
InChIKeyCTUBGVSZUBJTHH-UHFFFAOYSA-N
XLogP2.73
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-N-[2-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide
CID 75503548
1-(1-ethylpyrazol-4-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
CID 75477180
3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122089674
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea
CID 100665083
1-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]-3-(2-phenylphenyl)urea
CID 92702096
1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
CID 99703621
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
(2S,3S)-3-methyl-2-[(2-phenylphenyl)carbamoylamino]pentanamide
CID 97307942
3-(1-methoxybutan-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447920
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea (CID 86797560) is 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea is CCC(CC#N)NC(=O)Nc1ccccc1-c1nnnn1C(C)C.
What is the InChIKey of 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea?
The InChIKey is CTUBGVSZUBJTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-4-12(9-10-17)18-16(24)19-14-8-6-5-7-13(14)15-20-21-22-23(15)11(2)3/h5-8,11-12H,4,9H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea?
1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea has a molecular weight of 327.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 86797560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).