[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate

C19H19N5O2S — CID 142932334

IUPAC[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate
SMILESCC(C)c1nnc2ccc(Sc3ccccc3COC(=O)NCC#N)cn12
InChIInChI=1S/C19H19N5O2S/c1-13(2)18-23-22-17-8-7-15(11-24(17)18)27-16-6-4-3-5-14(16)12-26-19(25)21-10-9-20/h3-8,11,13H,10,12H2,1-2H3,(H,21,25)
InChIKeyZFRBAJUQYWOJSH-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.75
Rot. Bonds6

About [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate

[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate (PubChem CID 142932334) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate.

Molecular Properties

Compound Name[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate
PubChem CID142932334
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate
SMILESCC(C)c1nnc2ccc(Sc3ccccc3COC(=O)NCC#N)cn12
InChIInChI=1S/C19H19N5O2S/c1-13(2)18-23-22-17-8-7-15(11-24(17)18)27-16-6-4-3-5-14(16)12-26-19(25)21-10-9-20/h3-8,11,13H,10,12H2,1-2H3,(H,21,25)
InChIKeyZFRBAJUQYWOJSH-UHFFFAOYSA-N
XLogP3.75
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate?
The IUPAC name of [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate (CID 142932334) is [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate.
What is the SMILES notation for [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate?
The canonical SMILES for [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate is CC(C)c1nnc2ccc(Sc3ccccc3COC(=O)NCC#N)cn12.
What is the InChIKey of [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate?
The InChIKey is ZFRBAJUQYWOJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13(2)18-23-22-17-8-7-15(11-24(17)18)27-16-6-4-3-5-14(16)12-26-19(25)21-10-9-20/h3-8,11,13H,10,12H2,1-2H3,(H,21,25).
What are the key properties of [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate?
[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate has a molecular weight of 381.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate is sourced from PubChem (CID 142932334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).