(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

C14H22N4OS — CID 2454268

IUPAC(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESNn1c(S[C@H]2CCCCC2=O)nnc1C1CCCCC1
InChIInChI=1S/C14H22N4OS/c15-18-13(10-6-2-1-3-7-10)16-17-14(18)20-12-9-5-4-8-11(12)19/h10,12H,1-9,15H2/t12-/m0/s1
InChIKeyUWQFWNXFPDQXPZ-LBPRGKRZSA-N
MW294.42 g/mol
LogP2.64
Rot. Bonds3

About (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 2454268) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID2454268
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESNn1c(S[C@H]2CCCCC2=O)nnc1C1CCCCC1
InChIInChI=1S/C14H22N4OS/c15-18-13(10-6-2-1-3-7-10)16-17-14(18)20-12-9-5-4-8-11(12)19/h10,12H,1-9,15H2/t12-/m0/s1
InChIKeyUWQFWNXFPDQXPZ-LBPRGKRZSA-N
XLogP2.64
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 2454268) is (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is Nn1c(S[C@H]2CCCCC2=O)nnc1C1CCCCC1.
What is the InChIKey of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is UWQFWNXFPDQXPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4OS/c15-18-13(10-6-2-1-3-7-10)16-17-14(18)20-12-9-5-4-8-11(12)19/h10,12H,1-9,15H2/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 294.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 2454268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).