N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide

C18H17N5O3S — CID 3320430

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3S/c1-12-8-9-15(10-16(12)23(25)26)17(24)21-22-13(2)19-20-18(22)27-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,24)
InChIKeyNJAJTIXCBNWLKP-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.48
Rot. Bonds6

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide (PubChem CID 3320430) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide
PubChem CID3320430
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3S/c1-12-8-9-15(10-16(12)23(25)26)17(24)21-22-13(2)19-20-18(22)27-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,24)
InChIKeyNJAJTIXCBNWLKP-UHFFFAOYSA-N
XLogP3.48
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide
CID 4675632
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide
CID 3668984
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide
CID 3384737
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide
CID 5043097
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3877648
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethoxybenzamide
CID 5191011
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide
CID 3912696
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3659525
N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314892

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide (CID 3320430) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is NJAJTIXCBNWLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-8-9-15(10-16(12)23(25)26)17(24)21-22-13(2)19-20-18(22)27-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,24).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 383.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3320430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).