N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H22N4O2S — CID 51236127

IUPACN-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1nncn1-c1ccccc1C
InChIInChI=1S/C20H22N4O2S/c1-13-9-10-18(26-4)16(11-13)22-19(25)15(3)27-20-23-21-12-24(20)17-8-6-5-7-14(17)2/h5-12,15H,1-4H3,(H,22,25)
InChIKeyCKTDBPXJXNAETQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.01
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51236127) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51236127
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1nncn1-c1ccccc1C
InChIInChI=1S/C20H22N4O2S/c1-13-9-10-18(26-4)16(11-13)22-19(25)15(3)27-20-23-21-12-24(20)17-8-6-5-7-14(17)2/h5-12,15H,1-4H3,(H,22,25)
InChIKeyCKTDBPXJXNAETQ-UHFFFAOYSA-N
XLogP4.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624680
(2S)-N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2111881
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977829
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031
N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
(2S)-N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2663307
(2R)-N-(3-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40679669
N-(2,6-difluorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236132
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51235735
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenylsulfanylpropanamide
CID 26733753

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51236127) is N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(C)cc1NC(=O)C(C)Sc1nncn1-c1ccccc1C.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CKTDBPXJXNAETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-9-10-18(26-4)16(11-13)22-19(25)15(3)27-20-23-21-12-24(20)17-8-6-5-7-14(17)2/h5-12,15H,1-4H3,(H,22,25).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 382.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51236127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).