(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H20N4OS — CID 864861

IUPAC(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(C)n1C
InChIInChI=1S/C15H20N4OS/c1-9-7-6-8-10(2)13(9)16-14(20)11(3)21-15-18-17-12(4)19(15)5/h6-8,11H,1-5H3,(H,16,20)/t11-/m0/s1
InChIKeyFSTZMKKKWYMLSI-NSHDSACASA-N
MW304.42 g/mol
LogP2.86
Rot. Bonds4

About (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 864861) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID864861
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(C)n1C
InChIInChI=1S/C15H20N4OS/c1-9-7-6-8-10(2)13(9)16-14(20)11(3)21-15-18-17-12(4)19(15)5/h6-8,11H,1-5H3,(H,16,20)/t11-/m0/s1
InChIKeyFSTZMKKKWYMLSI-NSHDSACASA-N
XLogP2.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46621499
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7895537
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78562609
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46671199
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 864861) is (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(C)n1C.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is FSTZMKKKWYMLSI-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9-7-6-8-10(2)13(9)16-14(20)11(3)21-15-18-17-12(4)19(15)5/h6-8,11H,1-5H3,(H,16,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 304.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 864861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).