N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline

C11H13N5O2S — CID 107352582

IUPACN-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline
SMILESCNc1c(CSc2nncn2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2S/c1-12-10-8(4-3-5-9(10)16(17)18)6-19-11-14-13-7-15(11)2/h3-5,7,12H,6H2,1-2H3
InChIKeyCBKPCVLNFLDGTA-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.06
Rot. Bonds5

About N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline

N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline (PubChem CID 107352582) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline
PubChem CID107352582
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC NameN-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline
SMILESCNc1c(CSc2nncn2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2S/c1-12-10-8(4-3-5-9(10)16(17)18)6-19-11-14-13-7-15(11)2/h3-5,7,12H,6H2,1-2H3
InChIKeyCBKPCVLNFLDGTA-UHFFFAOYSA-N
XLogP2.06
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.06
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

[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353512
3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 46483943
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7509276
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 107349767
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352694
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline (CID 107352582) is N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline is CNc1c(CSc2nncn2C)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline?
The InChIKey is CBKPCVLNFLDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-12-10-8(4-3-5-9(10)16(17)18)6-19-11-14-13-7-15(11)2/h3-5,7,12H,6H2,1-2H3.
What are the key properties of N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline?
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline has a molecular weight of 279.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline is sourced from PubChem (CID 107352582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).