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

C22H27N5O3 — CID 122455386

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3C)cc2)nn1
InChIInChI=1S/C22H27N5O3/c1-4-5-6-18-14-27(26-25-18)19-10-8-17(9-11-19)23-22(28)24-21-13-20(30-15-29-3)12-7-16(21)2/h7-14H,4-6,15H2,1-3H3,(H2,23,24,28)
InChIKeyJHECDPFZFBMLNF-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.55
Rot. Bonds9

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

1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea (PubChem CID 122455386) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea
PubChem CID122455386
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3C)cc2)nn1
InChIInChI=1S/C22H27N5O3/c1-4-5-6-18-14-27(26-25-18)19-10-8-17(9-11-19)23-22(28)24-21-13-20(30-15-29-3)12-7-16(21)2/h7-14H,4-6,15H2,1-3H3,(H2,23,24,28)
InChIKeyJHECDPFZFBMLNF-UHFFFAOYSA-N
XLogP4.55
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-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-Isopentyltriazol-1-yl)-2-methoxy-phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 129906805
1-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 145977218
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-(methoxymethoxy)-2-methylphenyl]urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea (CID 122455386) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3C)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea?
The InChIKey is JHECDPFZFBMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-5-6-18-14-27(26-25-18)19-10-8-17(9-11-19)23-22(28)24-21-13-20(30-15-29-3)12-7-16(21)2/h7-14H,4-6,15H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea has a molecular weight of 409.49 g/mol, XLogP of 4.55, 9 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-[5-(methoxymethoxy)-2-methylphenyl]urea is sourced from PubChem (CID 122455386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).