4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C19H20N4O2S — CID 2125682

IUPAC4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C(=O)CSc2n[nH]c(=O)n2C2CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-12-10-16(13(2)22(12)14-6-4-3-5-7-14)17(24)11-26-19-21-20-18(25)23(19)15-8-9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,25)
InChIKeyBJPIPMNTRMEMAM-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.29
Rot. Bonds6

About 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2125682) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2125682
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C(=O)CSc2n[nH]c(=O)n2C2CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-12-10-16(13(2)22(12)14-6-4-3-5-7-14)17(24)11-26-19-21-20-18(25)23(19)15-8-9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,25)
InChIKeyBJPIPMNTRMEMAM-UHFFFAOYSA-N
XLogP3.29
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 2125682) is 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1cc(C(=O)CSc2n[nH]c(=O)n2C2CC2)c(C)n1-c1ccccc1.
What is the InChIKey of 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is BJPIPMNTRMEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-10-16(13(2)22(12)14-6-4-3-5-7-14)17(24)11-26-19-21-20-18(25)23(19)15-8-9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,25).
What are the key properties of 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 368.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2125682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).