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

C18H25N5O2S — CID 648503

IUPACN-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C
InChIInChI=1S/C18H25N5O2S/c1-5-9-23-17(12(2)3)21-22-18(23)26-11-16(25)20-15-8-6-7-14(10-15)19-13(4)24/h6-8,10,12H,5,9,11H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyFPHMMUQCLGLQPE-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.50
Rot. Bonds8

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

N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 648503) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID648503
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C
InChIInChI=1S/C18H25N5O2S/c1-5-9-23-17(12(2)3)21-22-18(23)26-11-16(25)20-15-8-6-7-14(10-15)19-13(4)24/h6-8,10,12H,5,9,11H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyFPHMMUQCLGLQPE-UHFFFAOYSA-N
XLogP3.50
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.50
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-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 648503) is N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C.
What is the InChIKey of N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FPHMMUQCLGLQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-5-9-23-17(12(2)3)21-22-18(23)26-11-16(25)20-15-8-6-7-14(10-15)19-13(4)24/h6-8,10,12H,5,9,11H2,1-4H3,(H,19,24)(H,20,25).
What are the key properties of N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 375.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 648503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).