2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C14H14F3N5O3S — CID 7433854

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESNn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O3S/c15-14(16,17)12-20-21-13(22(12)18)26-7-11(23)19-5-8-6-24-9-3-1-2-4-10(9)25-8/h1-4,8H,5-7,18H2,(H,19,23)/t8-/m0/s1
InChIKeyANRVIGUWSFWLEW-QMMMGPOBSA-N
MW389.36 g/mol
LogP1.06
Rot. Bonds5

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 7433854) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID7433854
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESNn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O3S/c15-14(16,17)12-20-21-13(22(12)18)26-7-11(23)19-5-8-6-24-9-3-1-2-4-10(9)25-8/h1-4,8H,5-7,18H2,(H,19,23)/t8-/m0/s1
InChIKeyANRVIGUWSFWLEW-QMMMGPOBSA-N
XLogP1.06
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18098756
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 46798962
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 99644599
2-[[5-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928758
2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928756
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7434338
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7434337
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377006
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377002
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 18171357
2-(2-chlorophenyl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433116
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7431342

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 7433854) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is Nn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is ANRVIGUWSFWLEW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c15-14(16,17)12-20-21-13(22(12)18)26-7-11(23)19-5-8-6-24-9-3-1-2-4-10(9)25-8/h1-4,8H,5-7,18H2,(H,19,23)/t8-/m0/s1.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 389.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 7433854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).