5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole

C14H19N3OS — CID 70150114

IUPAC5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSCCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N3OS/c1-18-13-7-5-12(6-8-13)10-19-9-3-2-4-14-15-11-16-17-14/h5-8,11H,2-4,9-10H2,1H3,(H,15,16,17)
InChIKeyNLFCCBPKYYMRSG-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.07
Rot. Bonds8

About 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole

5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole (PubChem CID 70150114) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole
PubChem CID70150114
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CSCCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N3OS/c1-18-13-7-5-12(6-8-13)10-19-9-3-2-4-14-15-11-16-17-14/h5-8,11H,2-4,9-10H2,1H3,(H,15,16,17)
InChIKeyNLFCCBPKYYMRSG-UHFFFAOYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 23047682
2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518766
6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
CID 106538773
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
5-heptadecyl-1H-1,2,4-triazole
CID 558137
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
5-(2-methoxyethyl)-1H-1,2,4-triazole
CID 58490953
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
(2S,5R)-3,6-dimethoxy-2-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-5-propan-2-yl-2,5-dihydropyrazine
CID 57113716

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole (CID 70150114) is 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole is COc1ccc(CSCCCCc2ncn[nH]2)cc1.
What is the InChIKey of 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole?
The InChIKey is NLFCCBPKYYMRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-18-13-7-5-12(6-8-13)10-19-9-3-2-4-14-15-11-16-17-14/h5-8,11H,2-4,9-10H2,1H3,(H,15,16,17).
What are the key properties of 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole?
5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70150114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).