propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H19ClN4O2S — CID 1164251

IUPACpropan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C15H19ClN4O2S/c1-10(2)22-14(21)9-23-15-19-18-13(20(15)3)8-17-12-6-4-5-11(16)7-12/h4-7,10,17H,8-9H2,1-3H3
InChIKeySLQPBEQQHWJYJH-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.12
Rot. Bonds7

About propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1164251) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1164251
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Namepropan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C15H19ClN4O2S/c1-10(2)22-14(21)9-23-15-19-18-13(20(15)3)8-17-12-6-4-5-11(16)7-12/h4-7,10,17H,8-9H2,1-3H3
InChIKeySLQPBEQQHWJYJH-UHFFFAOYSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1164251) is propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C.
What is the InChIKey of propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SLQPBEQQHWJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-10(2)22-14(21)9-23-15-19-18-13(20(15)3)8-17-12-6-4-5-11(16)7-12/h4-7,10,17H,8-9H2,1-3H3.
What are the key properties of propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 354.86 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1164251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).