3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide

C16H19N5O4S — CID 158577225

IUPAC3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide
SMILESC=C(O)CSc1n[nH]c(-c2cc(C(=O)NCC(C)C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H19N5O4S/c1-9(2)7-17-15(23)12-4-11(5-13(6-12)21(24)25)14-18-16(20-19-14)26-8-10(3)22/h4-6,9,22H,3,7-8H2,1-2H3,(H,17,23)(H,18,19,20)
InChIKeyNWXIPHFNFWPULS-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.93
Rot. Bonds8

About 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide

3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide (PubChem CID 158577225) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide
PubChem CID158577225
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide
SMILESC=C(O)CSc1n[nH]c(-c2cc(C(=O)NCC(C)C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H19N5O4S/c1-9(2)7-17-15(23)12-4-11(5-13(6-12)21(24)25)14-18-16(20-19-14)26-8-10(3)22/h4-6,9,22H,3,7-8H2,1-2H3,(H,17,23)(H,18,19,20)
InChIKeyNWXIPHFNFWPULS-UHFFFAOYSA-N
XLogP2.93
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylpropylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4045344
1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159203803
N-benzhydryl-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4963035
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610574
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2968128
2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478264
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide?
The IUPAC name of 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide (CID 158577225) is 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide?
The canonical SMILES for 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide is C=C(O)CSc1n[nH]c(-c2cc(C(=O)NCC(C)C)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide?
The InChIKey is NWXIPHFNFWPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-9(2)7-17-15(23)12-4-11(5-13(6-12)21(24)25)14-18-16(20-19-14)26-8-10(3)22/h4-6,9,22H,3,7-8H2,1-2H3,(H,17,23)(H,18,19,20).
What are the key properties of 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide?
3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide has a molecular weight of 377.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 158577225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).