N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C22H18N4OS — CID 134032757

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C22H18N4OS/c27-21(17-6-2-1-4-16(17)12-28-22-23-13-24-26-22)25-19-11-10-15-9-8-14-5-3-7-18(19)20(14)15/h1-7,10-11,13H,8-9,12H2,(H,25,27)(H,23,24,26)
InChIKeyKVGLUZYBWIGHGJ-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.60
Rot. Bonds5

About N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 134032757) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID134032757
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C22H18N4OS/c27-21(17-6-2-1-4-16(17)12-28-22-23-13-24-26-22)25-19-11-10-15-9-8-14-5-3-7-18(19)20(14)15/h1-7,10-11,13H,8-9,12H2,(H,25,27)(H,23,24,26)
InChIKeyKVGLUZYBWIGHGJ-UHFFFAOYSA-N
XLogP4.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 134032757) is N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1CSc1ncn[nH]1.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is KVGLUZYBWIGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-21(17-6-2-1-4-16(17)12-28-22-23-13-24-26-22)25-19-11-10-15-9-8-14-5-3-7-18(19)20(14)15/h1-7,10-11,13H,8-9,12H2,(H,25,27)(H,23,24,26).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 386.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 134032757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).