2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C23H26N4O2S — CID 16541085

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1C
InChIInChI=1S/C23H26N4O2S/c1-15(22(28)24-19-13-8-10-16-9-4-5-11-17(16)19)30-23-26-25-21(27(23)2)18-12-6-7-14-20(18)29-3/h4-7,9,11-12,14-15,19H,8,10,13H2,1-3H3,(H,24,28)
InChIKeyQHNGACOMWRQNAF-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.17
Rot. Bonds6

About 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 16541085) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
PubChem CID16541085
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1C
InChIInChI=1S/C23H26N4O2S/c1-15(22(28)24-19-13-8-10-16-9-4-5-11-17(16)19)30-23-26-25-21(27(23)2)18-12-6-7-14-20(18)29-3/h4-7,9,11-12,14-15,19H,8,10,13H2,1-3H3,(H,24,28)
InChIKeyQHNGACOMWRQNAF-UHFFFAOYSA-N
XLogP4.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888040
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7449281
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4818031
2-(1-methyltetrazol-5-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4878952
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99949580
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41093288
(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51970127
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7257729
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7845470
(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41091624
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99132182
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7875458

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 16541085) is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is COc1ccccc1-c1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is QHNGACOMWRQNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15(22(28)24-19-13-8-10-16-9-4-5-11-17(16)19)30-23-26-25-21(27(23)2)18-12-6-7-14-20(18)29-3/h4-7,9,11-12,14-15,19H,8,10,13H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 422.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 16541085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).