2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C22H21N5O2S — CID 42902503

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc4ccccc34)n2N)cc1
InChIInChI=1S/C22H21N5O2S/c1-14(21(28)24-19-9-5-7-15-6-3-4-8-18(15)19)30-22-26-25-20(27(22)23)16-10-12-17(29-2)13-11-16/h3-14H,23H2,1-2H3,(H,24,28)
InChIKeyHEXXXNLVBGIGHC-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.94
Rot. Bonds6

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 42902503) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID42902503
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc4ccccc34)n2N)cc1
InChIInChI=1S/C22H21N5O2S/c1-14(21(28)24-19-9-5-7-15-6-3-4-8-18(15)19)30-22-26-25-20(27(22)23)16-10-12-17(29-2)13-11-16/h3-14H,23H2,1-2H3,(H,24,28)
InChIKeyHEXXXNLVBGIGHC-UHFFFAOYSA-N
XLogP3.94
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7879548
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 9141866
(2R)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1143147
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 78763360
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764937

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 42902503) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc4ccccc34)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is HEXXXNLVBGIGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(21(28)24-19-9-5-7-15-6-3-4-8-18(15)19)30-22-26-25-20(27(22)23)16-10-12-17(29-2)13-11-16/h3-14H,23H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 419.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 42902503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).