N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H24N4O2S — CID 106122794

IUPACN-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCC1CCC(O)CC1
InChIInChI=1S/C14H24N4O2S/c1-10(2)18-9-16-17-14(18)21-8-13(20)15-7-11-3-5-12(19)6-4-11/h9-12,19H,3-8H2,1-2H3,(H,15,20)
InChIKeyHPQDVAAUTPXXSO-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.62
Rot. Bonds6

About N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 106122794) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID106122794
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC NameN-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)NCC1CCC(O)CC1
InChIInChI=1S/C14H24N4O2S/c1-10(2)18-9-16-17-14(18)21-8-13(20)15-7-11-3-5-12(19)6-4-11/h9-12,19H,3-8H2,1-2H3,(H,15,20)
InChIKeyHPQDVAAUTPXXSO-UHFFFAOYSA-N
XLogP1.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 106122794) is N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)NCC1CCC(O)CC1.
What is the InChIKey of N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HPQDVAAUTPXXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-10(2)18-9-16-17-14(18)21-8-13(20)15-7-11-3-5-12(19)6-4-11/h9-12,19H,3-8H2,1-2H3,(H,15,20).
What are the key properties of N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 312.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 106122794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).