N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide

C17H21N5O3S — CID 51166166

IUPACN-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
SMILESCCCN(CC1CC1)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3S/c1-3-8-21(10-12-4-5-12)16(23)13-6-7-15(14(9-13)22(24)25)26-17-19-18-11-20(17)2/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyIILCJHWQOLGJQD-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.14
Rot. Bonds8

About N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide

N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide (PubChem CID 51166166) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
PubChem CID51166166
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
SMILESCCCN(CC1CC1)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3S/c1-3-8-21(10-12-4-5-12)16(23)13-6-7-15(14(9-13)22(24)25)26-17-19-18-11-20(17)2/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyIILCJHWQOLGJQD-UHFFFAOYSA-N
XLogP3.14
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.14
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'}

Analyze N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide 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-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389320
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 120656235
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 60559724
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
N-(cyclopropylmethyl)-3-fluoro-4-nitro-N-propylbenzamide
CID 62680227
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2112232

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide (CID 51166166) is N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide is CCCN(CC1CC1)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide?
The InChIKey is IILCJHWQOLGJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-8-21(10-12-4-5-12)16(23)13-6-7-15(14(9-13)22(24)25)26-17-19-18-11-20(17)2/h6-7,9,11-12H,3-5,8,10H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide?
N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide has a molecular weight of 375.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide is sourced from PubChem (CID 51166166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).