3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C24H21ClN4O4S — CID 167615944

IUPAC3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C24H21ClN4O4S/c1-28-23(26-14-27-28)19-10-17(21(12-20(19)25)29-8-2-3-9-29)13-34(32,33)22-11-16(24(30)31)6-7-18(22)15-4-5-15/h2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31)
InChIKeyPOPPSZBTNVARPP-UHFFFAOYSA-N
MW496.98 g/mol
LogP4.48
Rot. Bonds7

About 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167615944) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167615944
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C24H21ClN4O4S/c1-28-23(26-14-27-28)19-10-17(21(12-20(19)25)29-8-2-3-9-29)13-34(32,33)22-11-16(24(30)31)6-7-18(22)15-4-5-15/h2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31)
InChIKeyPOPPSZBTNVARPP-UHFFFAOYSA-N
XLogP4.48
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167615944) is 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is POPPSZBTNVARPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c1-28-23(26-14-27-28)19-10-17(21(12-20(19)25)29-8-2-3-9-29)13-34(32,33)22-11-16(24(30)31)6-7-18(22)15-4-5-15/h2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31).
What are the key properties of 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 496.98 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167615944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).