(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C11H10ClN5O3S — CID 8933220

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H10ClN5O3S/c1-6(21-11-13-5-14-16-11)10(18)15-9-4-7(17(19)20)2-3-8(9)12/h2-6H,1H3,(H,15,18)(H,13,14,16)/t6-/m0/s1
InChIKeyOVUXXEKEUWOYPV-LURJTMIESA-N
MW327.75 g/mol
LogP2.49
Rot. Bonds5

About (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 8933220) has the molecular formula C11H10ClN5O3S and a molecular weight of 327.75 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID8933220
Molecular FormulaC11H10ClN5O3S
Molecular Weight327.75 g/mol
Exact Mass327.02
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H10ClN5O3S/c1-6(21-11-13-5-14-16-11)10(18)15-9-4-7(17(19)20)2-3-8(9)12/h2-6H,1H3,(H,15,18)(H,13,14,16)/t6-/m0/s1
InChIKeyOVUXXEKEUWOYPV-LURJTMIESA-N
XLogP2.49
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dichlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 18075984
N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 46825626
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
N-(2-chloro-5-nitrophenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108513541
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 8933220) is (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@H](Sc1ncn[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is OVUXXEKEUWOYPV-LURJTMIESA-N. The full InChI is InChI=1S/C11H10ClN5O3S/c1-6(21-11-13-5-14-16-11)10(18)15-9-4-7(17(19)20)2-3-8(9)12/h2-6H,1H3,(H,15,18)(H,13,14,16)/t6-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 327.75 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 8933220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).