N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide

C23H21N5O3S — CID 46538315

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C23H21N5O3S/c1-17-7-9-20(32-17)14-26(12-11-18-5-3-2-4-6-18)23(29)19-8-10-21(22(13-19)28(30)31)27-16-24-15-25-27/h2-10,13,15-16H,11-12,14H2,1H3
InChIKeyQSIFZXXXWZWAIV-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.43
Rot. Bonds8

About N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide

N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 46538315) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID46538315
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C23H21N5O3S/c1-17-7-9-20(32-17)14-26(12-11-18-5-3-2-4-6-18)23(29)19-8-10-21(22(13-19)28(30)31)27-16-24-15-25-27/h2-10,13,15-16H,11-12,14H2,1H3
InChIKeyQSIFZXXXWZWAIV-UHFFFAOYSA-N
XLogP4.43
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
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-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 18206826
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 37428479
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 112804828
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 55763594
N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24677060
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 46538315) is N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QSIFZXXXWZWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-17-7-9-20(32-17)14-26(12-11-18-5-3-2-4-6-18)23(29)19-8-10-21(22(13-19)28(30)31)27-16-24-15-25-27/h2-10,13,15-16H,11-12,14H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 447.52 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 46538315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).