N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18N4OS — CID 2581812

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1C
InChIInChI=1S/C18H18N4OS/c1-11-20-21-18(22(11)2)24-10-16(23)19-15-9-8-13-7-6-12-4-3-5-14(15)17(12)13/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,23)
InChIKeyOQORONDZIPOENW-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.11
Rot. Bonds4

About N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2581812) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2581812
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1C
InChIInChI=1S/C18H18N4OS/c1-11-20-21-18(22(11)2)24-10-16(23)19-15-9-8-13-7-6-12-4-3-5-14(15)17(12)13/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,23)
InChIKeyOQORONDZIPOENW-UHFFFAOYSA-N
XLogP3.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2581812) is N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n1C.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OQORONDZIPOENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-20-21-18(22(11)2)24-10-16(23)19-15-9-8-13-7-6-12-4-3-5-14(15)17(12)13/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,23).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 338.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2581812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).