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

C14H18N4O2S — CID 936630

IUPACpropan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-c2nnc(SCC(=O)OC(C)C)n2N)cc1
InChIInChI=1S/C14H18N4O2S/c1-9(2)20-12(19)8-21-14-17-16-13(18(14)15)11-6-4-10(3)5-7-11/h4-7,9H,8,15H2,1-3H3
InChIKeyISRTUDDHBRIGNP-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.01
Rot. Bonds5

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

propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 936630) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID936630
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namepropan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-c2nnc(SCC(=O)OC(C)C)n2N)cc1
InChIInChI=1S/C14H18N4O2S/c1-9(2)20-12(19)8-21-14-17-16-13(18(14)15)11-6-4-10(3)5-7-11/h4-7,9H,8,15H2,1-3H3
InChIKeyISRTUDDHBRIGNP-UHFFFAOYSA-N
XLogP2.01
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.01
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-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 936630) is propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-c2nnc(SCC(=O)OC(C)C)n2N)cc1.
What is the InChIKey of propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ISRTUDDHBRIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9(2)20-12(19)8-21-14-17-16-13(18(14)15)11-6-4-10(3)5-7-11/h4-7,9H,8,15H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 936630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).