(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide

C22H22N4OS — CID 86902945

IUPAC(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1
InChIInChI=1S/C22H22N4OS/c1-28-19-12-5-16(6-13-19)7-14-21(27)23-18-10-8-17(9-11-18)22-25-24-20-4-2-3-15-26(20)22/h5-14H,2-4,15H2,1H3,(H,23,27)/b14-7+
InChIKeyUCIWBGOYLLPUDQ-VGOFMYFVSA-N
MW390.51 g/mol
LogP4.66
Rot. Bonds5

About (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide

(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide (PubChem CID 86902945) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide
PubChem CID86902945
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1
InChIInChI=1S/C22H22N4OS/c1-28-19-12-5-16(6-13-19)7-14-21(27)23-18-10-8-17(9-11-18)22-25-24-20-4-2-3-15-26(20)22/h5-14H,2-4,15H2,1H3,(H,23,27)/b14-7+
InChIKeyUCIWBGOYLLPUDQ-VGOFMYFVSA-N
XLogP4.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6074737
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
3-(2-nitrophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 3986724
(E)-3-(4-ethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9344300
cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9373784
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
(E)-3-(4-prop-2-enoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9344177
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9344285
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 31260829
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide (CID 86902945) is (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide?
The InChIKey is UCIWBGOYLLPUDQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-28-19-12-5-16(6-13-19)7-14-21(27)23-18-10-8-17(9-11-18)22-25-24-20-4-2-3-15-26(20)22/h5-14H,2-4,15H2,1H3,(H,23,27)/b14-7+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide?
(E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide has a molecular weight of 390.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86902945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).