N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C12H13N5O3S — CID 64510480

IUPACN-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCSc1ccc(C(=O)N(C)Cc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-16(6-11-13-7-14-15-11)12(18)8-3-4-10(21-2)9(5-8)17(19)20/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyXLHQPHCDKPFRFY-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.71
Rot. Bonds5

About N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64510480) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64510480
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCSc1ccc(C(=O)N(C)Cc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-16(6-11-13-7-14-15-11)12(18)8-3-4-10(21-2)9(5-8)17(19)20/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyXLHQPHCDKPFRFY-UHFFFAOYSA-N
XLogP1.71
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64516792
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 18115430
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
3-ethoxy-4-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510321

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64510480) is N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CSc1ccc(C(=O)N(C)Cc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is XLHQPHCDKPFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-16(6-11-13-7-14-15-11)12(18)8-3-4-10(21-2)9(5-8)17(19)20/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 307.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64510480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).