2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide

C18H22F3N5OS — CID 7863468

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)n2N)cc1
InChIInChI=1S/C18H22F3N5OS/c1-11-3-5-14(6-4-11)16-23-24-17(26(16)22)28-9-15(27)25(10-18(19,20)21)12(2)13-7-8-13/h3-6,12-13H,7-10,22H2,1-2H3/t12-/m0/s1
InChIKeyYIMGXFWBESXWNI-LBPRGKRZSA-N
MW413.47 g/mol
LogP3.25
Rot. Bonds7

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 7863468) has the molecular formula C18H22F3N5OS and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID7863468
Molecular FormulaC18H22F3N5OS
Molecular Weight413.47 g/mol
Exact Mass413.15
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)n2N)cc1
InChIInChI=1S/C18H22F3N5OS/c1-11-3-5-14(6-4-11)16-23-24-17(26(16)22)28-9-15(27)25(10-18(19,20)21)12(2)13-7-8-13/h3-6,12-13H,7-10,22H2,1-2H3/t12-/m0/s1
InChIKeyYIMGXFWBESXWNI-LBPRGKRZSA-N
XLogP3.25
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 31238744
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7989805
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 42051879
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9269363
N-[(1R)-1-cyclopropylethyl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 41280560
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2094252
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 42899195
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylamino)quinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 31938450
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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1233840
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
CID 55403156
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 7863468) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YIMGXFWBESXWNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F3N5OS/c1-11-3-5-14(6-4-11)16-23-24-17(26(16)22)28-9-15(27)25(10-18(19,20)21)12(2)13-7-8-13/h3-6,12-13H,7-10,22H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 7863468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).