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

C18H19Cl2N5O2S — CID 56537624

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N5O2S/c19-10-3-6-13(20)12(8-10)17(27)24-7-1-2-14(24)16(26)21-9-15-22-23-18(28)25(15)11-4-5-11/h3,6,8,11,14H,1-2,4-5,7,9H2,(H,21,26)(H,23,28)
InChIKeyPQUFFSKFVMTIQM-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.50
Rot. Bonds5

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 56537624) has the molecular formula C18H19Cl2N5O2S and a molecular weight of 440.36 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID56537624
Molecular FormulaC18H19Cl2N5O2S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N5O2S/c19-10-3-6-13(20)12(8-10)17(27)24-7-1-2-14(24)16(26)21-9-15-22-23-18(28)25(15)11-4-5-11/h3,6,8,11,14H,1-2,4-5,7,9H2,(H,21,26)(H,23,28)
InChIKeyPQUFFSKFVMTIQM-UHFFFAOYSA-N
XLogP3.50
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide (CID 56537624) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN1C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is PQUFFSKFVMTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O2S/c19-10-3-6-13(20)12(8-10)17(27)24-7-1-2-14(24)16(26)21-9-15-22-23-18(28)25(15)11-4-5-11/h3,6,8,11,14H,1-2,4-5,7,9H2,(H,21,26)(H,23,28).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 440.36 g/mol, XLogP of 3.50, 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-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56537624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).