N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide

C25H30ClN5O4 — CID 140775754

IUPACN-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide
SMILESCc1cc(N2CCOCC2)ccc1-c1c(C(=O)NCCCl)nnn1-c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C25H30ClN5O4/c1-15(2)19-13-20(22(33)14-21(19)32)31-24(23(28-29-31)25(34)27-7-6-26)18-5-4-17(12-16(18)3)30-8-10-35-11-9-30/h4-5,12-15,32-33H,6-11H2,1-3H3,(H,27,34)
InChIKeyWGTKJGCMJDAGDT-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.58
Rot. Bonds7

About N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide

N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide (PubChem CID 140775754) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide
PubChem CID140775754
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC NameN-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide
SMILESCc1cc(N2CCOCC2)ccc1-c1c(C(=O)NCCCl)nnn1-c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C25H30ClN5O4/c1-15(2)19-13-20(22(33)14-21(19)32)31-24(23(28-29-31)25(34)27-7-6-26)18-5-4-17(12-16(18)3)30-8-10-35-11-9-30/h4-5,12-15,32-33H,6-11H2,1-3H3,(H,27,34)
InChIKeyWGTKJGCMJDAGDT-UHFFFAOYSA-N
XLogP3.58
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide (CID 140775754) is N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide is Cc1cc(N2CCOCC2)ccc1-c1c(C(=O)NCCCl)nnn1-c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide?
The InChIKey is WGTKJGCMJDAGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-15(2)19-13-20(22(33)14-21(19)32)31-24(23(28-29-31)25(34)27-7-6-26)18-5-4-17(12-16(18)3)30-8-10-35-11-9-30/h4-5,12-15,32-33H,6-11H2,1-3H3,(H,27,34).
What are the key properties of N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide?
N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2-methyl-4-morpholin-4-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 140775754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).