N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C21H16ClN5O3S — CID 167815789

IUPACN-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3Sc3nncn3C)cc2C1=O
InChIInChI=1S/C21H16ClN5O3S/c1-3-8-27-19(29)14-6-4-12(9-15(14)20(27)30)18(28)24-16-10-13(22)5-7-17(16)31-21-25-23-11-26(21)2/h3-7,9-11H,1,8H2,2H3,(H,24,28)
InChIKeyUGRRKBZWRFNFLJ-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.65
Rot. Bonds6

About N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 167815789) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID167815789
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC NameN-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3Sc3nncn3C)cc2C1=O
InChIInChI=1S/C21H16ClN5O3S/c1-3-8-27-19(29)14-6-4-12(9-15(14)20(27)30)18(28)24-16-10-13(22)5-7-17(16)31-21-25-23-11-26(21)2/h3-7,9-11H,1,8H2,2H3,(H,24,28)
InChIKeyUGRRKBZWRFNFLJ-UHFFFAOYSA-N
XLogP3.65
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9095875
N-(5-chloro-2-ethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55889141
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825553
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
CID 16550442
2-butyl-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 31527296
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 167815789) is N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3Sc3nncn3C)cc2C1=O.
What is the InChIKey of N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is UGRRKBZWRFNFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-3-8-27-19(29)14-6-4-12(9-15(14)20(27)30)18(28)24-16-10-13(22)5-7-17(16)31-21-25-23-11-26(21)2/h3-7,9-11H,1,8H2,2H3,(H,24,28).
What are the key properties of N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 453.91 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 167815789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).