2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C23H25F2N5O2S — CID 46821599

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H25F2N5O2S/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)27-20(31)13-33-23-29-28-21(30(23)26)16-8-10-19(11-9-16)32-22(24)25/h6-12,14,22H,2-5,13,26H2,1H3,(H,27,31)
InChIKeyQBMKUHNNZBWAEB-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.11
Rot. Bonds8

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 46821599) has the molecular formula C23H25F2N5O2S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID46821599
Molecular FormulaC23H25F2N5O2S
Molecular Weight473.55 g/mol
Exact Mass473.17
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H25F2N5O2S/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)27-20(31)13-33-23-29-28-21(30(23)26)16-8-10-19(11-9-16)32-22(24)25/h6-12,14,22H,2-5,13,26H2,1H3,(H,27,31)
InChIKeyQBMKUHNNZBWAEB-UHFFFAOYSA-N
XLogP4.11
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide with MolForge

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Related Compounds

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2650822
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4876948
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9060526
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8873161
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 2691479
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 17463707
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2682621

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 46821599) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is CC(NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is QBMKUHNNZBWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2S/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)27-20(31)13-33-23-29-28-21(30(23)26)16-8-10-19(11-9-16)32-22(24)25/h6-12,14,22H,2-5,13,26H2,1H3,(H,27,31).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 473.55 g/mol, XLogP of 4.11, 8 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-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 46821599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).