(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C14H13N7S — CID 8812012

IUPAC(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2nc3nc(C)cc(C)n3n2)n1
InChIInChI=1S/C14H13N7S/c1-8-4-10(3)21-14(18-8)19-13(20-21)16-6-11(5-15)12-17-9(2)7-22-12/h4,6-7H,1-3H3,(H,16,20)/b11-6+
InChIKeyXAYVGYMLWUHFOC-IZZDOVSWSA-N
MW311.37 g/mol
LogP2.48
Rot. Bonds3

About (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812012) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8812012
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2nc3nc(C)cc(C)n3n2)n1
InChIInChI=1S/C14H13N7S/c1-8-4-10(3)21-14(18-8)19-13(20-21)16-6-11(5-15)12-17-9(2)7-22-12/h4,6-7H,1-3H3,(H,16,20)/b11-6+
InChIKeyXAYVGYMLWUHFOC-IZZDOVSWSA-N
XLogP2.48
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile with MolForge

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Related Compounds

N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)formamide
CID 124896200
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate
CID 8812028
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812608
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812012) is (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2nc3nc(C)cc(C)n3n2)n1.
What is the InChIKey of (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XAYVGYMLWUHFOC-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H13N7S/c1-8-4-10(3)21-14(18-8)19-13(20-21)16-6-11(5-15)12-17-9(2)7-22-12/h4,6-7H,1-3H3,(H,16,20)/b11-6+.
What are the key properties of (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 311.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).