[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate

C16H20Cl2N4O2S — CID 2743491

IUPAC[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N4O2S/c1-5-21(6-2)16(23)24-14-19-20-15(25-10(3)4)22(14)11-7-8-12(17)13(18)9-11/h7-10H,5-6H2,1-4H3
InChIKeyUBBSIUGCIISHHJ-UHFFFAOYSA-N
MW403.34 g/mol
LogP4.92
Rot. Bonds6

About [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate

[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate (PubChem CID 2743491) has the molecular formula C16H20Cl2N4O2S and a molecular weight of 403.34 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate
PubChem CID2743491
Molecular FormulaC16H20Cl2N4O2S
Molecular Weight403.34 g/mol
Exact Mass402.07
IUPAC Name[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N4O2S/c1-5-21(6-2)16(23)24-14-19-20-15(25-10(3)4)22(14)11-7-8-12(17)13(18)9-11/h7-10H,5-6H2,1-4H3
InChIKeyUBBSIUGCIISHHJ-UHFFFAOYSA-N
XLogP4.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate (CID 2743491) is [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
The InChIKey is UBBSIUGCIISHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O2S/c1-5-21(6-2)16(23)24-14-19-20-15(25-10(3)4)22(14)11-7-8-12(17)13(18)9-11/h7-10H,5-6H2,1-4H3.
What are the key properties of [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate has a molecular weight of 403.34 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate is sourced from PubChem (CID 2743491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).