2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

C16H19F2N5O2S — CID 38668932

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C16H19F2N5O2S/c1-22(8-10-2-6-12(7-3-10)25-14(17)18)13(24)9-26-16-21-20-15(19)23(16)11-4-5-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H2,19,20)
InChIKeyJVTOSIMIDGUNAB-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.55
Rot. Bonds8

About 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (PubChem CID 38668932) has the molecular formula C16H19F2N5O2S and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
PubChem CID38668932
Molecular FormulaC16H19F2N5O2S
Molecular Weight383.42 g/mol
Exact Mass383.12
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C16H19F2N5O2S/c1-22(8-10-2-6-12(7-3-10)25-14(17)18)13(24)9-26-16-21-20-15(19)23(16)11-4-5-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H2,19,20)
InChIKeyJVTOSIMIDGUNAB-UHFFFAOYSA-N
XLogP2.55
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7665858
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564017
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37061557
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 38669659
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 37135714
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51318098
N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8649354
2-amino-2-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 60938157
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42979055
2-(cyclopropylmethylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681823
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87019730
2-cyclohexyloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 87000610

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide (CID 38668932) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnc(N)n1C1CC1.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
The InChIKey is JVTOSIMIDGUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2S/c1-22(8-10-2-6-12(7-3-10)25-14(17)18)13(24)9-26-16-21-20-15(19)23(16)11-4-5-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H2,19,20).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide has a molecular weight of 383.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 38668932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).