(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H24N6O4S — CID 25319959

IUPAC(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C[C@H]1CCCO1
InChIInChI=1S/C22H24N6O4S/c1-14-12-17(28(30)31)5-6-19(14)24-21(29)15(2)33-22-26-25-20(16-7-9-23-10-8-16)27(22)13-18-4-3-11-32-18/h5-10,12,15,18H,3-4,11,13H2,1-2H3,(H,24,29)/t15-,18+/m0/s1
InChIKeyKKOHCFYUWGVJQM-MAUKXSAKSA-N
MW468.54 g/mol
LogP3.86
Rot. Bonds8

About (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25319959) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25319959
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C[C@H]1CCCO1
InChIInChI=1S/C22H24N6O4S/c1-14-12-17(28(30)31)5-6-19(14)24-21(29)15(2)33-22-26-25-20(16-7-9-23-10-8-16)27(22)13-18-4-3-11-32-18/h5-10,12,15,18H,3-4,11,13H2,1-2H3,(H,24,29)/t15-,18+/m0/s1
InChIKeyKKOHCFYUWGVJQM-MAUKXSAKSA-N
XLogP3.86
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.86
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

N-(2-methoxy-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40652193
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046568
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40986561
methyl 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1134928
(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
N-(2,4-dimethylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78685063
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16537606
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25319959) is (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C[C@H]1CCCO1.
What is the InChIKey of (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KKOHCFYUWGVJQM-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-14-12-17(28(30)31)5-6-19(14)24-21(29)15(2)33-22-26-25-20(16-7-9-23-10-8-16)27(22)13-18-4-3-11-32-18/h5-10,12,15,18H,3-4,11,13H2,1-2H3,(H,24,29)/t15-,18+/m0/s1.
What are the key properties of (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 468.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25319959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).