1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea

C24H31N5O2 — CID 130471146

IUPAC1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea
SMILESCCCCC1=CN(c2ccc(NC(=O)Nc3cc(CCC(C)=O)ccc3C)cc2)NN1
InChIInChI=1S/C24H31N5O2/c1-4-5-6-21-16-29(28-27-21)22-13-11-20(12-14-22)25-24(31)26-23-15-19(9-7-17(23)2)10-8-18(3)30/h7,9,11-16,27-28H,4-6,8,10H2,1-3H3,(H2,25,26,31)
InChIKeyUMPLTGMVQIFUGT-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.02
Rot. Bonds9

About 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea

1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea (PubChem CID 130471146) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea
PubChem CID130471146
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea
SMILESCCCCC1=CN(c2ccc(NC(=O)Nc3cc(CCC(C)=O)ccc3C)cc2)NN1
InChIInChI=1S/C24H31N5O2/c1-4-5-6-21-16-29(28-27-21)22-13-11-20(12-14-22)25-24(31)26-23-15-19(9-7-17(23)2)10-8-18(3)30/h7,9,11-16,27-28H,4-6,8,10H2,1-3H3,(H2,25,26,31)
InChIKeyUMPLTGMVQIFUGT-UHFFFAOYSA-N
XLogP5.02
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-butyl-1H-diazet-2-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea
CID 130470894
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130471114
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one
CID 143272325
1-(3-fluorophenyl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130470977
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
CID 166689610
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610
1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130471154

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea?
The IUPAC name of 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea (CID 130471146) is 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea is CCCCC1=CN(c2ccc(NC(=O)Nc3cc(CCC(C)=O)ccc3C)cc2)NN1.
What is the InChIKey of 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea?
The InChIKey is UMPLTGMVQIFUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-5-6-21-16-29(28-27-21)22-13-11-20(12-14-22)25-24(31)26-23-15-19(9-7-17(23)2)10-8-18(3)30/h7,9,11-16,27-28H,4-6,8,10H2,1-3H3,(H2,25,26,31).
What are the key properties of 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea?
1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea has a molecular weight of 421.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-methyl-5-(3-oxobutyl)phenyl]urea is sourced from PubChem (CID 130471146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).