3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide

C15H16Cl2N4O2S — CID 99696655

IUPAC3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NCCn2c(C3CC3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C15H16Cl2N4O2S/c1-23-12-10(16)6-9(7-11(12)17)14(22)18-4-5-21-13(8-2-3-8)19-20-15(21)24/h6-8H,2-5H2,1H3,(H,18,22)(H,20,24)
InChIKeyRVGYBEQFASECHZ-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.56
Rot. Bonds6

About 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide

3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide (PubChem CID 99696655) has the molecular formula C15H16Cl2N4O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide
PubChem CID99696655
Molecular FormulaC15H16Cl2N4O2S
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NCCn2c(C3CC3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C15H16Cl2N4O2S/c1-23-12-10(16)6-9(7-11(12)17)14(22)18-4-5-21-13(8-2-3-8)19-20-15(21)24/h6-8H,2-5H2,1H3,(H,18,22)(H,20,24)
InChIKeyRVGYBEQFASECHZ-UHFFFAOYSA-N
XLogP3.56
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.56
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 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide (CID 99696655) is 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)NCCn2c(C3CC3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide?
The InChIKey is RVGYBEQFASECHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2S/c1-23-12-10(16)6-9(7-11(12)17)14(22)18-4-5-21-13(8-2-3-8)19-20-15(21)24/h6-8H,2-5H2,1H3,(H,18,22)(H,20,24).
What are the key properties of 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide?
3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide has a molecular weight of 387.29 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 99696655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).