2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

C17H16F2N6O3S — CID 34585110

IUPAC2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)n1N
InChIInChI=1S/C17H16F2N6O3S/c1-9-11(4-5-28-9)16-23-24-17(25(16)20)29-8-15(27)21-7-14(26)22-10-2-3-12(18)13(19)6-10/h2-6H,7-8,20H2,1H3,(H,21,27)(H,22,26)
InChIKeyFWWYPPRLUSBKHN-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.69
Rot. Bonds7

About 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (PubChem CID 34585110) has the molecular formula C17H16F2N6O3S and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
PubChem CID34585110
Molecular FormulaC17H16F2N6O3S
Molecular Weight422.42 g/mol
Exact Mass422.10
IUPAC Name2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)n1N
InChIInChI=1S/C17H16F2N6O3S/c1-9-11(4-5-28-9)16-23-24-17(25(16)20)29-8-15(27)21-7-14(26)22-10-2-3-12(18)13(19)6-10/h2-6H,7-8,20H2,1H3,(H,21,27)(H,22,26)
InChIKeyFWWYPPRLUSBKHN-UHFFFAOYSA-N
XLogP1.69
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 29312210
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34397807
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 29312169
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27965834
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29312242
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78812625
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29312209
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 27965760
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 29403261
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 4906358

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (CID 34585110) is 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is Cc1occc1-c1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)n1N.
What is the InChIKey of 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is FWWYPPRLUSBKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3S/c1-9-11(4-5-28-9)16-23-24-17(25(16)20)29-8-15(27)21-7-14(26)22-10-2-3-12(18)13(19)6-10/h2-6H,7-8,20H2,1H3,(H,21,27)(H,22,26).
What are the key properties of 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?
2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 422.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 34585110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).