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

C25H31N5O6 — CID 162644716

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-methylphenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)ccc3C)cc2)nn1
InChIInChI=1S/C25H31N5O6/c1-3-4-5-17-13-30(29-28-17)18-9-7-16(8-10-18)26-25(34)27-20-12-19(11-6-15(20)2)35-24-23(33)22(32)21(14-31)36-24/h6-13,21-24,31-33H,3-5,14H2,1-2H3,(H2,26,27,34)/t21-,22-,23-,24-/m0/s1
InChIKeyVPSCGUCLMHAMAH-ZJZGAYNASA-N
MW497.55 g/mol
LogP2.38
Rot. Bonds9

About 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

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 (PubChem CID 162644716) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-methylphenyl]urea
PubChem CID162644716
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[5-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-methylphenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)ccc3C)cc2)nn1
InChIInChI=1S/C25H31N5O6/c1-3-4-5-17-13-30(29-28-17)18-9-7-16(8-10-18)26-25(34)27-20-12-19(11-6-15(20)2)35-24-23(33)22(32)21(14-31)36-24/h6-13,21-24,31-33H,3-5,14H2,1-2H3,(H2,26,27,34)/t21-,22-,23-,24-/m0/s1
InChIKeyVPSCGUCLMHAMAH-ZJZGAYNASA-N
XLogP2.38
TPSA150.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)ccc3C)cc2)nn1.
What is the InChIKey of 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?
The InChIKey is VPSCGUCLMHAMAH-ZJZGAYNASA-N. The full InChI is InChI=1S/C25H31N5O6/c1-3-4-5-17-13-30(29-28-17)18-9-7-16(8-10-18)26-25(34)27-20-12-19(11-6-15(20)2)35-24-23(33)22(32)21(14-31)36-24/h6-13,21-24,31-33H,3-5,14H2,1-2H3,(H2,26,27,34)/t21-,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.55 g/mol, XLogP of 2.38, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162644716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).