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

C18H27N3OS — CID 40818229

IUPAC(2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(C)c1nc(S[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C18H27N3OS/c1-10(2)16-19-17(21-20-16)23-11(3)15(22)18-7-12-4-13(8-18)6-14(5-12)9-18/h10-14H,4-9H2,1-3H3,(H,19,20,21)/t11-,12?,13?,14?,18?/m0/s1
InChIKeyJNYRHRCJDYTZLT-IWERZKIRSA-N
MW333.50 g/mol
LogP4.19
Rot. Bonds5

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

(2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 40818229) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID40818229
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name(2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(C)c1nc(S[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C18H27N3OS/c1-10(2)16-19-17(21-20-16)23-11(3)15(22)18-7-12-4-13(8-18)6-14(5-12)9-18/h10-14H,4-9H2,1-3H3,(H,19,20,21)/t11-,12?,13?,14?,18?/m0/s1
InChIKeyJNYRHRCJDYTZLT-IWERZKIRSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 40818229) is (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(C)c1nc(S[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1.
What is the InChIKey of (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is JNYRHRCJDYTZLT-IWERZKIRSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-10(2)16-19-17(21-20-16)23-11(3)15(22)18-7-12-4-13(8-18)6-14(5-12)9-18/h10-14H,4-9H2,1-3H3,(H,19,20,21)/t11-,12?,13?,14?,18?/m0/s1.
What are the key properties of (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 333.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 40818229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).