N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H21ClN6O4S — CID 16961420

IUPACN-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClN6O4S/c1-11(16(26)20-15-5-4-13(25(27)28)10-14(15)19)30-18-22-21-17(24(18)12-2-3-12)23-6-8-29-9-7-23/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,26)
InChIKeyKSZULHYYUGWUOJ-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.13
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 16961420) has the molecular formula C18H21ClN6O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID16961420
Molecular FormulaC18H21ClN6O4S
Molecular Weight452.92 g/mol
Exact Mass452.10
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClN6O4S/c1-11(16(26)20-15-5-4-13(25(27)28)10-14(15)19)30-18-22-21-17(24(18)12-2-3-12)23-6-8-29-9-7-23/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,26)
InChIKeyKSZULHYYUGWUOJ-UHFFFAOYSA-N
XLogP3.13
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 16961438
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 16961422
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 16961456
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
(2R)-N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 8023654
N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 4793201
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9117422
N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694391
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974258
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694389

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 16961420) is N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KSZULHYYUGWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O4S/c1-11(16(26)20-15-5-4-13(25(27)28)10-14(15)19)30-18-22-21-17(24(18)12-2-3-12)23-6-8-29-9-7-23/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 452.92 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 16961420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).