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

C20H24N4O2S — CID 645573

IUPACN,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1CC
InChIInChI=1S/C20H24N4O2S/c1-4-23(5-2)18(26)13-27-20-22-21-19(24(20)6-3)16-11-14-9-7-8-10-15(14)12-17(16)25/h7-12,25H,4-6,13H2,1-3H3
InChIKeyVVRVXVFZSWROHR-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.78
Rot. Bonds7

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

N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645573) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645573
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1CC
InChIInChI=1S/C20H24N4O2S/c1-4-23(5-2)18(26)13-27-20-22-21-19(24(20)6-3)16-11-14-9-7-8-10-15(14)12-17(16)25/h7-12,25H,4-6,13H2,1-3H3
InChIKeyVVRVXVFZSWROHR-UHFFFAOYSA-N
XLogP3.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645573) is N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1CC.
What is the InChIKey of N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VVRVXVFZSWROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-4-23(5-2)18(26)13-27-20-22-21-19(24(20)6-3)16-11-14-9-7-8-10-15(14)12-17(16)25/h7-12,25H,4-6,13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).