2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C19H18N4O5S — CID 9273459

IUPAC2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O5S/c1-13-5-3-4-6-16(13)27-9-10-28-18(24)14-7-8-17(15(11-14)23(25)26)29-19-21-20-12-22(19)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCDGHPZRLRGVZOZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.42
Rot. Bonds8

About 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 9273459) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID9273459
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O5S/c1-13-5-3-4-6-16(13)27-9-10-28-18(24)14-7-8-17(15(11-14)23(25)26)29-19-21-20-12-22(19)2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCDGHPZRLRGVZOZ-UHFFFAOYSA-N
XLogP3.42
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 17391106
(4-tert-butyl-2-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 18209008
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2082955
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23876377
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23826653
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2371429
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 9273459) is 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cc1ccccc1OCCOC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is CDGHPZRLRGVZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-13-5-3-4-6-16(13)27-9-10-28-18(24)14-7-8-17(15(11-14)23(25)26)29-19-21-20-12-22(19)2/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 414.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 9273459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).