N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline

C16H19N7O5S — CID 97238989

IUPACN-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC(C)(C)[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C16H19N7O5S/c1-16(2,3)12(15-20-14(22-28-15)13-17-8-18-21-13)19-10-6-5-9(29(4,26)27)7-11(10)23(24)25/h5-8,12,19H,1-4H3,(H,17,18,21)/t12-/m0/s1
InChIKeyRUZLSVFKMWGNPE-LBPRGKRZSA-N
MW421.44 g/mol
LogP2.37
Rot. Bonds6

About N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline

N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 97238989) has the molecular formula C16H19N7O5S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID97238989
Molecular FormulaC16H19N7O5S
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC NameN-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC(C)(C)[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C16H19N7O5S/c1-16(2,3)12(15-20-14(22-28-15)13-17-8-18-21-13)19-10-6-5-9(29(4,26)27)7-11(10)23(24)25/h5-8,12,19H,1-4H3,(H,17,18,21)/t12-/m0/s1
InChIKeyRUZLSVFKMWGNPE-LBPRGKRZSA-N
XLogP2.37
TPSA169.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 75386925
N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-2-methylcyclopentan-1-amine
CID 75516917
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 25491273
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295652
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 166179775
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline (CID 97238989) is N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline is CC(C)(C)[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is RUZLSVFKMWGNPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N7O5S/c1-16(2,3)12(15-20-14(22-28-15)13-17-8-18-21-13)19-10-6-5-9(29(4,26)27)7-11(10)23(24)25/h5-8,12,19H,1-4H3,(H,17,18,21)/t12-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 421.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 97238989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).