N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide

C16H19N5OS — CID 126810672

IUPACN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide
SMILESCC(=CC(=O)NCCn1c(C2CC2)n[nH]c1=S)c1ccncc1
InChIInChI=1S/C16H19N5OS/c1-11(12-4-6-17-7-5-12)10-14(22)18-8-9-21-15(13-2-3-13)19-20-16(21)23/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,22)(H,20,23)
InChIKeyDJJAEVGEAZMUAD-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.43
Rot. Bonds6

About N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide (PubChem CID 126810672) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide
PubChem CID126810672
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide
SMILESCC(=CC(=O)NCCn1c(C2CC2)n[nH]c1=S)c1ccncc1
InChIInChI=1S/C16H19N5OS/c1-11(12-4-6-17-7-5-12)10-14(22)18-8-9-21-15(13-2-3-13)19-20-16(21)23/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,22)(H,20,23)
InChIKeyDJJAEVGEAZMUAD-UHFFFAOYSA-N
XLogP2.43
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide with MolForge

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Related Compounds

4-propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
CID 951876
4-Ethyl-5-pyridin-4-yl-4h-(1,2,4)triazole-3-thiol
CID 758273
4-(2-methylprop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 726845
4-(2-methylpropyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 752420
6-methyl-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
CID 71468664
N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 118712450
4-pentyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 2806946
6-methyl-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71003002
4-(4-Fluorophenyl)-5-mercapto-N-methyl-N-(pyridin-4-ylmethyl)-4H-1,2,4-triazole-3-carboxamide
CID 71117146
4-(2-Aminoethyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol
CID 1507603
(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one
CID 15353446
2,4-Dihydro-4-(2-propenyl)-5-[(pyridin-4-yl)methyl]-3h-1,2,4-triazol-3-one
CID 129838260

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide (CID 126810672) is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide is CC(=CC(=O)NCCn1c(C2CC2)n[nH]c1=S)c1ccncc1.
What is the InChIKey of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide?
The InChIKey is DJJAEVGEAZMUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11(12-4-6-17-7-5-12)10-14(22)18-8-9-21-15(13-2-3-13)19-20-16(21)23/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,22)(H,20,23).
What are the key properties of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide?
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide has a molecular weight of 329.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide is sourced from PubChem (CID 126810672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).