methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde

C17H19N3O4S — CID 144951455

IUPACmethanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
SMILESCO.COc1ccc(-c2ccc(-c3nc(SCC=O)n[nH]3)o2)cc1C
InChIInChI=1S/C16H15N3O3S.CH4O/c1-10-9-11(3-4-12(10)21-2)13-5-6-14(22-13)15-17-16(19-18-15)23-8-7-20;1-2/h3-7,9H,8H2,1-2H3,(H,17,18,19);2H,1H3
InChIKeyUIDVLQRMJCKDQV-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.95
Rot. Bonds6

About methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde

methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (PubChem CID 144951455) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Namemethanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
PubChem CID144951455
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namemethanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
SMILESCO.COc1ccc(-c2ccc(-c3nc(SCC=O)n[nH]3)o2)cc1C
InChIInChI=1S/C16H15N3O3S.CH4O/c1-10-9-11(3-4-12(10)21-2)13-5-6-14(22-13)15-17-16(19-18-15)23-8-7-20;1-2/h3-7,9H,8H2,1-2H3,(H,17,18,19);2H,1H3
InChIKeyUIDVLQRMJCKDQV-UHFFFAOYSA-N
XLogP2.95
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The IUPAC name of methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (CID 144951455) is methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The canonical SMILES for methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde is CO.COc1ccc(-c2ccc(-c3nc(SCC=O)n[nH]3)o2)cc1C.
What is the InChIKey of methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The InChIKey is UIDVLQRMJCKDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S.CH4O/c1-10-9-11(3-4-12(10)21-2)13-5-6-14(22-13)15-17-16(19-18-15)23-8-7-20;1-2/h3-7,9H,8H2,1-2H3,(H,17,18,19);2H,1H3.
What are the key properties of methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde has a molecular weight of 361.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 144951455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).