1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol

C15H22N4O2S — CID 121496479

IUPAC1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
SMILESCCC(O)CSc1nnc(CCN)n1-c1ccc(OC)cc1
InChIInChI=1S/C15H22N4O2S/c1-3-12(20)10-22-15-18-17-14(8-9-16)19(15)11-4-6-13(21-2)7-5-11/h4-7,12,20H,3,8-10,16H2,1-2H3
InChIKeyNHGVRLQZRGBPKY-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.64
Rot. Bonds8

About 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol

1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol (PubChem CID 121496479) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
PubChem CID121496479
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
SMILESCCC(O)CSc1nnc(CCN)n1-c1ccc(OC)cc1
InChIInChI=1S/C15H22N4O2S/c1-3-12(20)10-22-15-18-17-14(8-9-16)19(15)11-4-6-13(21-2)7-5-11/h4-7,12,20H,3,8-10,16H2,1-2H3
InChIKeyNHGVRLQZRGBPKY-UHFFFAOYSA-N
XLogP1.64
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol with MolForge

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Related Compounds

3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 121495404
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
(2R)-3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154905595
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122571867
2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 121499183
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42172160

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
The IUPAC name of 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol (CID 121496479) is 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol.
What is the SMILES notation for 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
The canonical SMILES for 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol is CCC(O)CSc1nnc(CCN)n1-c1ccc(OC)cc1.
What is the InChIKey of 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
The InChIKey is NHGVRLQZRGBPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-3-12(20)10-22-15-18-17-14(8-9-16)19(15)11-4-6-13(21-2)7-5-11/h4-7,12,20H,3,8-10,16H2,1-2H3.
What are the key properties of 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol has a molecular weight of 322.43 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 121496479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).