1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea

C24H29N5O3 — CID 162670616

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCOC4)ccc3C)cc2)nn1
InChIInChI=1S/C24H29N5O3/c1-3-4-5-19-15-29(28-27-19)20-9-7-18(8-10-20)25-24(30)26-23-14-21(11-6-17(23)2)32-22-12-13-31-16-22/h6-11,14-15,22H,3-5,12-13,16H2,1-2H3,(H2,25,26,30)
InChIKeyIJWIKHLLGOFHOI-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.73
Rot. Bonds8

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea

1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea (PubChem CID 162670616) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea
PubChem CID162670616
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCOC4)ccc3C)cc2)nn1
InChIInChI=1S/C24H29N5O3/c1-3-4-5-19-15-29(28-27-19)20-9-7-18(8-10-20)25-24(30)26-23-14-21(11-6-17(23)2)32-22-12-13-31-16-22/h6-11,14-15,22H,3-5,12-13,16H2,1-2H3,(H2,25,26,30)
InChIKeyIJWIKHLLGOFHOI-UHFFFAOYSA-N
XLogP4.73
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-Isopentyltriazol-1-yl)-3-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455308
3-[4-(4-butyl-1H-1,2,3-triazol-1-yl)phenyl]-1-[5-(cyclopentyloxy)-2-methylphenyl]urea
CID 122455326
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-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-phenylurea
CID 155567807
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
1-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
CID 11913149
4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 46987150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea (CID 162670616) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCOC4)ccc3C)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea?
The InChIKey is IJWIKHLLGOFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-3-4-5-19-15-29(28-27-19)20-9-7-18(8-10-20)25-24(30)26-23-14-21(11-6-17(23)2)32-22-12-13-31-16-22/h6-11,14-15,22H,3-5,12-13,16H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea has a molecular weight of 435.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea is sourced from PubChem (CID 162670616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).