2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide

C22H27N5OS — CID 2452446

IUPAC2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N
InChIInChI=1S/C22H27N5OS/c1-2-12-26(14-16-10-11-16)21(28)15-29-22-25-24-20(27(22)23)13-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,2,10-15,23H2,1H3
InChIKeyCGWUOPJPUDMDNZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.48
Rot. Bonds9

About 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide (PubChem CID 2452446) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
PubChem CID2452446
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
SMILESCCCN(CC1CC1)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N
InChIInChI=1S/C22H27N5OS/c1-2-12-26(14-16-10-11-16)21(28)15-29-22-25-24-20(27(22)23)13-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,2,10-15,23H2,1H3
InChIKeyCGWUOPJPUDMDNZ-UHFFFAOYSA-N
XLogP3.48
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 4797364
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40783861
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40834097
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459890
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459885
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2409869
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2456929
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11891885
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
CID 8628586
3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 3490575
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40782623
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98420263

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
The IUPAC name of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide (CID 2452446) is 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
The canonical SMILES for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide is CCCN(CC1CC1)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N.
What is the InChIKey of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
The InChIKey is CGWUOPJPUDMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-2-12-26(14-16-10-11-16)21(28)15-29-22-25-24-20(27(22)23)13-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,2,10-15,23H2,1H3.
What are the key properties of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide?
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide has a molecular weight of 409.56 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide is sourced from PubChem (CID 2452446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).