1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea

C25H31N5O2 — CID 122455326

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3C)cc2)nn1
InChIInChI=1S/C25H31N5O2/c1-3-4-7-20-17-30(29-28-20)21-13-11-19(12-14-21)26-25(31)27-24-16-23(15-10-18(24)2)32-22-8-5-6-9-22/h10-17,22H,3-9H2,1-2H3,(H2,26,27,31)
InChIKeyVYEBEEBBPLWJPB-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.88
Rot. Bonds8

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea

1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea (PubChem CID 122455326) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea
PubChem CID122455326
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3C)cc2)nn1
InChIInChI=1S/C25H31N5O2/c1-3-4-7-20-17-30(29-28-20)21-13-11-19(12-14-21)26-25(31)27-24-16-23(15-10-18(24)2)32-22-8-5-6-9-22/h10-17,22H,3-9H2,1-2H3,(H2,26,27,31)
InChIKeyVYEBEEBBPLWJPB-UHFFFAOYSA-N
XLogP5.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Isopentyltriazol-1-yl)-3-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455308
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea
CID 122455386
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(5-hydroxy-2-methylphenyl)urea
CID 162647417
[3-[[4-(4-Butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate
CID 162666917
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea
CID 162670616
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(2-cyclopentyloxyphenyl)urea
CID 168299311
1-[4-(4-Isopentyltriazol-1-yl)-2-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 129906805
1-[2-[4-[(4-Methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(2-methylphenyl)urea
CID 155526774
1-[2-[4-[(4-Methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 155564867
1-[2-[4-[(4-Methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-phenylurea
CID 155567807
1-[2-[4-[(4-Methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea
CID 155568964
1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-methylphenyl]urea
CID 162644716

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea (CID 122455326) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3C)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea?
The InChIKey is VYEBEEBBPLWJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-3-4-7-20-17-30(29-28-20)21-13-11-19(12-14-21)26-25(31)27-24-16-23(15-10-18(24)2)32-22-8-5-6-9-22/h10-17,22H,3-9H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea has a molecular weight of 433.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(5-cyclopentyloxy-2-methylphenyl)urea is sourced from PubChem (CID 122455326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).