N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline

C17H17ClN4S — CID 648763

IUPACN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline
SMILESCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C17H17ClN4S/c1-22-16(11-19-15-9-7-14(18)8-10-15)20-21-17(22)23-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3
InChIKeyCOJYTBDTGOONBW-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.37
Rot. Bonds6

About N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline (PubChem CID 648763) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline
PubChem CID648763
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline
SMILESCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C17H17ClN4S/c1-22-16(11-19-15-9-7-14(18)8-10-15)20-21-17(22)23-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3
InChIKeyCOJYTBDTGOONBW-UHFFFAOYSA-N
XLogP4.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline?
The IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline (CID 648763) is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline.
What is the SMILES notation for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline?
The canonical SMILES for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline is Cn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1.
What is the InChIKey of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline?
The InChIKey is COJYTBDTGOONBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-22-16(11-19-15-9-7-14(18)8-10-15)20-21-17(22)23-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3.
What are the key properties of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline?
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline has a molecular weight of 344.87 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 648763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).