N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide

C19H19ClN6O3 — CID 25494519

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H19ClN6O3/c1-13(14-4-3-5-16(8-14)26(28)29)24(2)10-19(27)23-17-9-15(20)6-7-18(17)25-12-21-11-22-25/h3-9,11-13H,10H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyYPPBQVQRBIGIGD-ZDUSSCGKSA-N
MW414.85 g/mol
LogP3.46
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide (PubChem CID 25494519) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
PubChem CID25494519
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H19ClN6O3/c1-13(14-4-3-5-16(8-14)26(28)29)24(2)10-19(27)23-17-9-15(20)6-7-18(17)25-12-21-11-22-25/h3-9,11-13H,10H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyYPPBQVQRBIGIGD-ZDUSSCGKSA-N
XLogP3.46
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.46
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-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 51281899
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 41259021
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 71684957
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 43063375
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 16559003
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712458
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
CID 17427318

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide (CID 25494519) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The InChIKey is YPPBQVQRBIGIGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c1-13(14-4-3-5-16(8-14)26(28)29)24(2)10-19(27)23-17-9-15(20)6-7-18(17)25-12-21-11-22-25/h3-9,11-13H,10H2,1-2H3,(H,23,27)/t13-/m0/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide has a molecular weight of 414.85 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 25494519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).