5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione

C14H20N4O2S — CID 87834607

IUPAC5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(NCC(CCc2nc(=S)[nH][nH]2)OC)cc1
InChIInChI=1S/C14H20N4O2S/c1-19-11-5-3-10(4-6-11)15-9-12(20-2)7-8-13-16-14(21)18-17-13/h3-6,12,15H,7-9H2,1-2H3,(H2,16,17,18,21)
InChIKeyOCCCMNXDKJUTJI-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.54
Rot. Bonds8

About 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 87834607) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID87834607
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(NCC(CCc2nc(=S)[nH][nH]2)OC)cc1
InChIInChI=1S/C14H20N4O2S/c1-19-11-5-3-10(4-6-11)15-9-12(20-2)7-8-13-16-14(21)18-17-13/h3-6,12,15H,7-9H2,1-2H3,(H2,16,17,18,21)
InChIKeyOCCCMNXDKJUTJI-UHFFFAOYSA-N
XLogP2.54
TPSA74.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
1-N,2-N-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 68527948
5-[(4-propan-2-ylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 956218
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione
CID 175538809
N-ethyl-4-methoxyaniline;molecular hydrogen
CID 142256400
[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid
CID 141107988
1-(4-methoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60901883
[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
CID 166759575
4-methoxy-N-[[6-[(4-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 23539990
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 87834607) is 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(NCC(CCc2nc(=S)[nH][nH]2)OC)cc1.
What is the InChIKey of 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is OCCCMNXDKJUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-19-11-5-3-10(4-6-11)15-9-12(20-2)7-8-13-16-14(21)18-17-13/h3-6,12,15H,7-9H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 308.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methoxyanilino)butyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 87834607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).