3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C14H20N4OS — CID 63819019

IUPAC3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-12-5-4-11(6-7-15)8-10(12)3/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,19)
InChIKeyJSPWLYVMIGHDGP-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.11
Rot. Bonds5

About 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 63819019) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID63819019
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-12-5-4-11(6-7-15)8-10(12)3/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,19)
InChIKeyJSPWLYVMIGHDGP-UHFFFAOYSA-N
XLogP2.11
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 63819019) is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is JSPWLYVMIGHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-12-5-4-11(6-7-15)8-10(12)3/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,19).
What are the key properties of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).