1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea

C22H27N5O2 — CID 166182678

IUPAC1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea
SMILESCC(C)COc1ccc(C(C)NC(=O)Nc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H27N5O2/c1-16(2)15-29-20-11-9-19(10-12-20)17(3)23-22(28)24-21-14-27(26-25-21)13-18-7-5-4-6-8-18/h4-12,14,16-17H,13,15H2,1-3H3,(H2,23,24,28)
InChIKeyFBGOJBKLIVGRLV-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.24
Rot. Bonds8

About 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea

1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea (PubChem CID 166182678) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea
PubChem CID166182678
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea
SMILESCC(C)COc1ccc(C(C)NC(=O)Nc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H27N5O2/c1-16(2)15-29-20-11-9-19(10-12-20)17(3)23-22(28)24-21-14-27(26-25-21)13-18-7-5-4-6-8-18/h4-12,14,16-17H,13,15H2,1-3H3,(H2,23,24,28)
InChIKeyFBGOJBKLIVGRLV-UHFFFAOYSA-N
XLogP4.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-methylpropoxy)phenyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 40977489
4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 122090677
(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 9092083
1-[(1-benzyltriazol-4-yl)carbamoyl]-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
CID 138028346
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 86996888
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
1-methyl-N-[4-(2-methylpropoxy)phenyl]triazole-4-carboxamide
CID 110439456
(2R)-N-[(1R)-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)propanamide
CID 97224398

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea?
The IUPAC name of 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea (CID 166182678) is 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea is CC(C)COc1ccc(C(C)NC(=O)Nc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea?
The InChIKey is FBGOJBKLIVGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16(2)15-29-20-11-9-19(10-12-20)17(3)23-22(28)24-21-14-27(26-25-21)13-18-7-5-4-6-8-18/h4-12,14,16-17H,13,15H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea?
1-(1-benzyltriazol-4-yl)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea has a molecular weight of 393.49 g/mol, XLogP of 4.24, 8 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)-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]urea is sourced from PubChem (CID 166182678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).