2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione

C16H18N4O2S — CID 18203577

IUPAC2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCCn1cnnc1SCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N4O2S/c1-2-19-11-17-18-16(19)23-10-6-5-9-20-14(21)12-7-3-4-8-13(12)15(20)22/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyLVQZOJCNGOOADO-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione

2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 18203577) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID18203577
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCCn1cnnc1SCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N4O2S/c1-2-19-11-17-18-16(19)23-10-6-5-9-20-14(21)12-7-3-4-8-13(12)15(20)22/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyLVQZOJCNGOOADO-UHFFFAOYSA-N
XLogP2.47
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2H-[1,2,4]Triazol-3-ylsulfanyl)-acetic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 650854
2-(2-((5-amino-4H-1,2,4-triazol-3-yl)thio)ethyl)isoindoline-1,3-dione
CID 735118
2-[2-[(3-Methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1259407
2-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione
CID 13588858
2-(2-(1H-1,2,4-triazol-1-yl)ethyl)isoindoline-1,3-dione
CID 44379831
2-[2-(4H-[1,2,4]Triazol-3-ylsulfanyl)-ethyl]-isoindole-1,3-dione
CID 784116
2-[4-(3-amino-4H-1,2,4-triazol-4-yl)-4-oxobutyl]-1H-isoindole-1,3(2H)-dione
CID 974848
2-[3-(1H-1,2,4-Triazol-1-yl)propyl]-1H-isoindole-1,3(2H)-dione
CID 13618126
2-[5-(1,2,4-Triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride
CID 45262991
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl [(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetate
CID 3240399
2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
CID 139350138
N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 7675641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 18203577) is 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is CCn1cnnc1SCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is LVQZOJCNGOOADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-2-19-11-17-18-16(19)23-10-6-5-9-20-14(21)12-7-3-4-8-13(12)15(20)22/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 330.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 18203577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).