[5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol

C21H21N5OS — CID 163832523

IUPAC[5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
SMILESC=CC=Cc1cc(CN2NNc3ccc(-c4ccc(CO)s4)nc32)ccc1N
InChIInChI=1S/C21H21N5OS/c1-2-3-4-15-11-14(5-7-17(15)22)12-26-21-19(24-25-26)9-8-18(23-21)20-10-6-16(13-27)28-20/h2-11,24-25,27H,1,12-13,22H2
InChIKeyOEWQBCXZYKUDSD-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.94
Rot. Bonds6

About [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol

[5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol (PubChem CID 163832523) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
PubChem CID163832523
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name[5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
SMILESC=CC=Cc1cc(CN2NNc3ccc(-c4ccc(CO)s4)nc32)ccc1N
InChIInChI=1S/C21H21N5OS/c1-2-3-4-15-11-14(5-7-17(15)22)12-26-21-19(24-25-26)9-8-18(23-21)20-10-6-16(13-27)28-20/h2-11,24-25,27H,1,12-13,22H2
InChIKeyOEWQBCXZYKUDSD-UHFFFAOYSA-N
XLogP3.94
TPSA86.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
The IUPAC name of [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol (CID 163832523) is [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol.
What is the SMILES notation for [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
The canonical SMILES for [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol is C=CC=Cc1cc(CN2NNc3ccc(-c4ccc(CO)s4)nc32)ccc1N.
What is the InChIKey of [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
The InChIKey is OEWQBCXZYKUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-3-4-15-11-14(5-7-17(15)22)12-26-21-19(24-25-26)9-8-18(23-21)20-10-6-16(13-27)28-20/h2-11,24-25,27H,1,12-13,22H2.
What are the key properties of [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?
[5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol has a molecular weight of 391.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(4-amino-3-buta-1,3-dienylphenyl)methyl]-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 163832523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).