N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide

C17H17Cl2N5O2S — CID 86902258

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H17Cl2N5O2S/c18-12-4-3-10(7-13(12)19)23-6-5-11(16(23)26)15(25)20-8-14-21-22-17(27)24(14)9-1-2-9/h3-4,7,9,11H,1-2,5-6,8H2,(H,20,25)(H,22,27)
InChIKeyLIUUTTUMCAIVIK-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.25
Rot. Bonds5

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 86902258) has the molecular formula C17H17Cl2N5O2S and a molecular weight of 426.33 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID86902258
Molecular FormulaC17H17Cl2N5O2S
Molecular Weight426.33 g/mol
Exact Mass425.05
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H17Cl2N5O2S/c18-12-4-3-10(7-13(12)19)23-6-5-11(16(23)26)15(25)20-8-14-21-22-17(27)24(14)9-1-2-9/h3-4,7,9,11H,1-2,5-6,8H2,(H,20,25)(H,22,27)
InChIKeyLIUUTTUMCAIVIK-UHFFFAOYSA-N
XLogP3.25
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 99123445
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 56537624
N-(2-butoxyethyl)-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 86853322
1-(3,4-dichlorophenyl)-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119386103
(3R)-1-(3-chloro-4-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 92985896
1-(4-chloro-3-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42863485
1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 46048595
2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 102559086
1-(3-chloro-4-fluorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159426
1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide
CID 167764875
cis-(1R,3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 99805738

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 86902258) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is LIUUTTUMCAIVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S/c18-12-4-3-10(7-13(12)19)23-6-5-11(16(23)26)15(25)20-8-14-21-22-17(27)24(14)9-1-2-9/h3-4,7,9,11H,1-2,5-6,8H2,(H,20,25)(H,22,27).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 426.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86902258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).