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

C17H23N5O2S — CID 650876

IUPACN-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C
InChIInChI=1S/C17H23N5O2S/c1-5-22-16(11(2)3)20-21-17(22)25-10-15(24)19-14-8-6-7-13(9-14)18-12(4)23/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyRKJMNHBVFALJMZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.11
Rot. Bonds7

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

N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 650876) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID650876
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C
InChIInChI=1S/C17H23N5O2S/c1-5-22-16(11(2)3)20-21-17(22)25-10-15(24)19-14-8-6-7-13(9-14)18-12(4)23/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyRKJMNHBVFALJMZ-UHFFFAOYSA-N
XLogP3.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 650876) is N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C.
What is the InChIKey of N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RKJMNHBVFALJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-5-22-16(11(2)3)20-21-17(22)25-10-15(24)19-14-8-6-7-13(9-14)18-12(4)23/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,19,24).
What are the key properties of N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 361.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 650876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).