(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide

C22H23N7O3S — CID 51389398

IUPAC(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
SMILESC=CCn1c(CNc2ccccc2)nnc1S[C@H](C)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N7O3S/c1-3-13-28-20(15-23-18-7-5-4-6-8-18)25-27-22(28)33-16(2)21(30)26-24-14-17-9-11-19(12-10-17)29(31)32/h3-12,14,16,23H,1,13,15H2,2H3,(H,26,30)/b24-14-/t16-/m1/s1
InChIKeyCSQBAKWKADTEFG-DNPFKWNUSA-N
MW465.54 g/mol
LogP3.62
Rot. Bonds11

About (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide

(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide (PubChem CID 51389398) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
PubChem CID51389398
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
SMILESC=CCn1c(CNc2ccccc2)nnc1S[C@H](C)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N7O3S/c1-3-13-28-20(15-23-18-7-5-4-6-8-18)25-27-22(28)33-16(2)21(30)26-24-14-17-9-11-19(12-10-17)29(31)32/h3-12,14,16,23H,1,13,15H2,2H3,(H,26,30)/b24-14-/t16-/m1/s1
InChIKeyCSQBAKWKADTEFG-DNPFKWNUSA-N
XLogP3.62
TPSA127.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135827617
(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 137195427
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide
CID 17048018
2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
CID 19576527
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135688437
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136705959
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135533735
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 6018942
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide
CID 71833427
2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3145843
2-anilino-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
CID 19579212
(2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51389017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide (CID 51389398) is (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide is C=CCn1c(CNc2ccccc2)nnc1S[C@H](C)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide?
The InChIKey is CSQBAKWKADTEFG-DNPFKWNUSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-3-13-28-20(15-23-18-7-5-4-6-8-18)25-27-22(28)33-16(2)21(30)26-24-14-17-9-11-19(12-10-17)29(31)32/h3-12,14,16,23H,1,13,15H2,2H3,(H,26,30)/b24-14-/t16-/m1/s1.
What are the key properties of (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide?
(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide has a molecular weight of 465.54 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 51389398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).