N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21N5O3S — CID 3168401

IUPACN-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1cccc(O)c1
InChIInChI=1S/C20H21N5O3S/c26-16-4-1-3-15(11-16)22-18(27)13-29-20-24-23-19(14-6-8-21-9-7-14)25(20)12-17-5-2-10-28-17/h1,3-4,6-9,11,17,26H,2,5,10,12-13H2,(H,22,27)
InChIKeyZMGAEODXFHOASF-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.96
Rot. Bonds7

About N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3168401) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3168401
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1cccc(O)c1
InChIInChI=1S/C20H21N5O3S/c26-16-4-1-3-15(11-16)22-18(27)13-29-20-24-23-19(14-6-8-21-9-7-14)25(20)12-17-5-2-10-28-17/h1,3-4,6-9,11,17,26H,2,5,10,12-13H2,(H,22,27)
InChIKeyZMGAEODXFHOASF-UHFFFAOYSA-N
XLogP2.96
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3168401) is N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZMGAEODXFHOASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-16-4-1-3-15(11-16)22-18(27)13-29-20-24-23-19(14-6-8-21-9-7-14)25(20)12-17-5-2-10-28-17/h1,3-4,6-9,11,17,26H,2,5,10,12-13H2,(H,22,27).
What are the key properties of N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3168401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).