1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C22H19N3O2S — CID 1327468

IUPAC1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccccc1
InChIInChI=1S/C22H19N3O2S/c1-15(26)14-28-22-24-23-21(25(22)13-16-7-3-2-4-8-16)19-11-17-9-5-6-10-18(17)12-20(19)27/h2-12,27H,13-14H2,1H3
InChIKeyFPBIXNSSRPFVMU-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.53
Rot. Bonds6

About 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 1327468) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID1327468
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccccc1
InChIInChI=1S/C22H19N3O2S/c1-15(26)14-28-22-24-23-21(25(22)13-16-7-3-2-4-8-16)19-11-17-9-5-6-10-18(17)12-20(19)27/h2-12,27H,13-14H2,1H3
InChIKeyFPBIXNSSRPFVMU-UHFFFAOYSA-N
XLogP4.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 1327468) is 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccccc1.
What is the InChIKey of 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is FPBIXNSSRPFVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-15(26)14-28-22-24-23-21(25(22)13-16-7-3-2-4-8-16)19-11-17-9-5-6-10-18(17)12-20(19)27/h2-12,27H,13-14H2,1H3.
What are the key properties of 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 389.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1327468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).