(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C19H18N4O4S — CID 17391106

IUPAC(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18N4O4S/c1-11-5-6-12(2)17(13(11)3)27-18(24)14-7-8-16(15(9-14)23(25)26)28-19-21-20-10-22(19)4/h5-10H,1-4H3
InChIKeyWSXVNAKSJQRMPF-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.02
Rot. Bonds5

About (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 17391106) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID17391106
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18N4O4S/c1-11-5-6-12(2)17(13(11)3)27-18(24)14-7-8-16(15(9-14)23(25)26)28-19-21-20-10-22(19)4/h5-10H,1-4H3
InChIKeyWSXVNAKSJQRMPF-UHFFFAOYSA-N
XLogP4.02
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-2-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 18209008
2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 9273459
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2082955
[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 40987282
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 17391106) is (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cc1ccc(C)c(OC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is WSXVNAKSJQRMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-5-6-12(2)17(13(11)3)27-18(24)14-7-8-16(15(9-14)23(25)26)28-19-21-20-10-22(19)4/h5-10H,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 398.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 17391106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).