N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C17H17N5O3S — CID 31790436

IUPACN-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C17H17N5O3S/c1-11(2)16(15-4-3-7-26-15)20-17(23)12-5-6-13(14(8-12)22(24)25)21-10-18-9-19-21/h3-11,16H,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyGGOAUCOAEYJURE-MRXNPFEDSA-N
MW371.42 g/mol
LogP3.36
Rot. Bonds6

About N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 31790436) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID31790436
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C17H17N5O3S/c1-11(2)16(15-4-3-7-26-15)20-17(23)12-5-6-13(14(8-12)22(24)25)21-10-18-9-19-21/h3-11,16H,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyGGOAUCOAEYJURE-MRXNPFEDSA-N
XLogP3.36
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.36
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-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55778394
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
CID 86978714
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 31790436) is N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(C)[C@@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is GGOAUCOAEYJURE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-11(2)16(15-4-3-7-26-15)20-17(23)12-5-6-13(14(8-12)22(24)25)21-10-18-9-19-21/h3-11,16H,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 371.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 31790436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).