acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol

C17H24N4O4S — CID 154906897

IUPACacetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
SMILESCC(=O)O.COc1cccc(-n2c(CN)nnc2SCC(O)C2CC2)c1
InChIInChI=1S/C15H20N4O2S.C2H4O2/c1-21-12-4-2-3-11(7-12)19-14(8-16)17-18-15(19)22-9-13(20)10-5-6-10;1-2(3)4/h2-4,7,10,13,20H,5-6,8-9,16H2,1H3;1H3,(H,3,4)
InChIKeyXWNZEPORXZJBDC-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.69
Rot. Bonds7

About acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol

acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol (PubChem CID 154906897) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol.

Molecular Properties

Compound Nameacetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
PubChem CID154906897
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Nameacetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
SMILESCC(=O)O.COc1cccc(-n2c(CN)nnc2SCC(O)C2CC2)c1
InChIInChI=1S/C15H20N4O2S.C2H4O2/c1-21-12-4-2-3-11(7-12)19-14(8-16)17-18-15(19)22-9-13(20)10-5-6-10;1-2(3)4/h2-4,7,10,13,20H,5-6,8-9,16H2,1H3;1H3,(H,3,4)
InChIKeyXWNZEPORXZJBDC-UHFFFAOYSA-N
XLogP1.69
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine
CID 154905666
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 86899986
N-cyclopentyl-2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456277
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
CID 154904890
2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1432488
2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42428721
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
The IUPAC name of acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol (CID 154906897) is acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol.
What is the SMILES notation for acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
The canonical SMILES for acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol is CC(=O)O.COc1cccc(-n2c(CN)nnc2SCC(O)C2CC2)c1.
What is the InChIKey of acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
The InChIKey is XWNZEPORXZJBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S.C2H4O2/c1-21-12-4-2-3-11(7-12)19-14(8-16)17-18-15(19)22-9-13(20)10-5-6-10;1-2(3)4/h2-4,7,10,13,20H,5-6,8-9,16H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol has a molecular weight of 380.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol is sourced from PubChem (CID 154906897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).