2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine

C14H20N4OS — CID 104604703

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccc(C(N)CSc2ncnn2C)cc1
InChIInChI=1S/C14H20N4OS/c1-10(2)19-12-6-4-11(5-7-12)13(15)8-20-14-16-9-17-18(14)3/h4-7,9-10,13H,8,15H2,1-3H3
InChIKeyVIGDIWFNFQOHQT-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.39
Rot. Bonds6

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine (PubChem CID 104604703) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
PubChem CID104604703
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccc(C(N)CSc2ncnn2C)cc1
InChIInChI=1S/C14H20N4OS/c1-10(2)19-12-6-4-11(5-7-12)13(15)8-20-14-16-9-17-18(14)3/h4-7,9-10,13H,8,15H2,1-3H3
InChIKeyVIGDIWFNFQOHQT-UHFFFAOYSA-N
XLogP2.39
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604552
1-(4-ethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604579
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 104604682
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 106927882
2-butan-2-yloxy-1-(4-propan-2-yloxyphenyl)ethanamine
CID 54944095
1-(4-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64625808
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264136
(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230356

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine (CID 104604703) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine is CC(C)Oc1ccc(C(N)CSc2ncnn2C)cc1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine?
The InChIKey is VIGDIWFNFQOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-10(2)19-12-6-4-11(5-7-12)13(15)8-20-14-16-9-17-18(14)3/h4-7,9-10,13H,8,15H2,1-3H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine has a molecular weight of 292.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine is sourced from PubChem (CID 104604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).