N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H26N4O2S — CID 653426

IUPACN-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C(C)C
InChIInChI=1S/C18H26N4O2S/c1-12(2)17-20-21-18(22(17)6-7-24-5)25-11-16(23)19-15-9-13(3)8-14(4)10-15/h8-10,12H,6-7,11H2,1-5H3,(H,19,23)
InChIKeyNTTOGEFQMTTXHA-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.40
Rot. Bonds8

About N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653426) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653426
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C(C)C
InChIInChI=1S/C18H26N4O2S/c1-12(2)17-20-21-18(22(17)6-7-24-5)25-11-16(23)19-15-9-13(3)8-14(4)10-15/h8-10,12H,6-7,11H2,1-5H3,(H,19,23)
InChIKeyNTTOGEFQMTTXHA-UHFFFAOYSA-N
XLogP3.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653426) is N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C(C)C.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NTTOGEFQMTTXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-12(2)17-20-21-18(22(17)6-7-24-5)25-11-16(23)19-15-9-13(3)8-14(4)10-15/h8-10,12H,6-7,11H2,1-5H3,(H,19,23).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).