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

C16H21ClN4O2S — CID 2743492

IUPAC[4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O2S/c1-5-20(6-2)16(22)23-14-18-19-15(24-11(3)4)21(14)13-9-7-12(17)8-10-13/h7-11H,5-6H2,1-4H3
InChIKeyFGCUGFANLCHZDN-UHFFFAOYSA-N
MW368.89 g/mol
LogP4.26
Rot. Bonds6

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

[4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate (PubChem CID 2743492) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate
PubChem CID2743492
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name[4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O2S/c1-5-20(6-2)16(22)23-14-18-19-15(24-11(3)4)21(14)13-9-7-12(17)8-10-13/h7-11H,5-6H2,1-4H3
InChIKeyFGCUGFANLCHZDN-UHFFFAOYSA-N
XLogP4.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate (CID 2743492) is [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(4-chlorophenyl)-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)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
The InChIKey is FGCUGFANLCHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-5-20(6-2)16(22)23-14-18-19-15(24-11(3)4)21(14)13-9-7-12(17)8-10-13/h7-11H,5-6H2,1-4H3.
What are the key properties of [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate?
[4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate has a molecular weight of 368.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl] N,N-diethylcarbamate is sourced from PubChem (CID 2743492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).