N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

C22H31ClN4O2S — CID 45239061

IUPACN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC(C)Cn1c(CNC(=O)C2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H31ClN4O2S/c1-15(2)13-27-19(12-24-20(28)16-9-10-29-22(3,4)11-16)25-26-21(27)30-14-17-7-5-6-8-18(17)23/h5-8,15-16H,9-14H2,1-4H3,(H,24,28)
InChIKeyDUYZVWLNRLDIQX-UHFFFAOYSA-N
MW451.04 g/mol
LogP4.70
Rot. Bonds8

About N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 45239061) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID45239061
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC(C)Cn1c(CNC(=O)C2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H31ClN4O2S/c1-15(2)13-27-19(12-24-20(28)16-9-10-29-22(3,4)11-16)25-26-21(27)30-14-17-7-5-6-8-18(17)23/h5-8,15-16H,9-14H2,1-4H3,(H,24,28)
InChIKeyDUYZVWLNRLDIQX-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.04
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (CID 45239061) is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is CC(C)Cn1c(CNC(=O)C2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is DUYZVWLNRLDIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-15(2)13-27-19(12-24-20(28)16-9-10-29-22(3,4)11-16)25-26-21(27)30-14-17-7-5-6-8-18(17)23/h5-8,15-16H,9-14H2,1-4H3,(H,24,28).
What are the key properties of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 451.04 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 45239061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).