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

C17H26F3N5OS — CID 42980928

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C17H26F3N5OS/c1-11(12-7-8-12)24(10-17(18,19)20)14(26)9-27-16-23-22-15(25(16)21)13-5-3-2-4-6-13/h11-13H,2-10,21H2,1H3
InChIKeyDEKCKGDUTOTOCD-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.32
Rot. Bonds7

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

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 42980928) has the molecular formula C17H26F3N5OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID42980928
Molecular FormulaC17H26F3N5OS
Molecular Weight405.49 g/mol
Exact Mass405.18
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C17H26F3N5OS/c1-11(12-7-8-12)24(10-17(18,19)20)14(26)9-27-16-23-22-15(25(16)21)13-5-3-2-4-6-13/h11-13H,2-10,21H2,1H3
InChIKeyDEKCKGDUTOTOCD-UHFFFAOYSA-N
XLogP3.32
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 42980928) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(C2CCCCC2)n1N.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DEKCKGDUTOTOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5OS/c1-11(12-7-8-12)24(10-17(18,19)20)14(26)9-27-16-23-22-15(25(16)21)13-5-3-2-4-6-13/h11-13H,2-10,21H2,1H3.
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 405.49 g/mol, XLogP of 3.32, 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-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 42980928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).