4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

C20H17ClN4O2S — CID 1176636

IUPAC4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C20H17ClN4O2S/c1-25-18(11-27-15-8-6-14(21)7-9-15)23-24-20(25)28-12-13-10-19(26)22-17-5-3-2-4-16(13)17/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeySLJFNJNPIZLHFF-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.18
Rot. Bonds6

About 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1176636) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1176636
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C20H17ClN4O2S/c1-25-18(11-27-15-8-6-14(21)7-9-15)23-24-20(25)28-12-13-10-19(26)22-17-5-3-2-4-16(13)17/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeySLJFNJNPIZLHFF-UHFFFAOYSA-N
XLogP4.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 1176636) is 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is SLJFNJNPIZLHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-25-18(11-27-15-8-6-14(21)7-9-15)23-24-20(25)28-12-13-10-19(26)22-17-5-3-2-4-16(13)17/h2-10H,11-12H2,1H3,(H,22,26).
What are the key properties of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 412.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1176636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).