(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C19H27N3OS — CID 9205623

IUPAC(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3OS/c1-11(24-18-21-20-17(22(18)2)15-3-4-15)16(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,19?/m0/s1
InChIKeySYSQGXFDTJXAEN-NZWMYCLXSA-N
MW345.51 g/mol
LogP3.96
Rot. Bonds5

About (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 9205623) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID9205623
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3OS/c1-11(24-18-21-20-17(22(18)2)15-3-4-15)16(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,19?/m0/s1
InChIKeySYSQGXFDTJXAEN-NZWMYCLXSA-N
XLogP3.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 9205623) is (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@H](Sc1nnc(C2CC2)n1C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is SYSQGXFDTJXAEN-NZWMYCLXSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-11(24-18-21-20-17(22(18)2)15-3-4-15)16(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,19?/m0/s1.
What are the key properties of (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 345.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 9205623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).