4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole

C20H23N3OS — CID 1163462

IUPAC4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1cccc(OCc2nnc(SC(C)C)n2Cc2ccccc2)c1
InChIInChI=1S/C20H23N3OS/c1-15(2)25-20-22-21-19(14-24-18-11-7-8-16(3)12-18)23(20)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3
InChIKeySBWPKDBMMCTLEO-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.71
Rot. Bonds7

About 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole

4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 1163462) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID1163462
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1cccc(OCc2nnc(SC(C)C)n2Cc2ccccc2)c1
InChIInChI=1S/C20H23N3OS/c1-15(2)25-20-22-21-19(14-24-18-11-7-8-16(3)12-18)23(20)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3
InChIKeySBWPKDBMMCTLEO-UHFFFAOYSA-N
XLogP4.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-N-benzyl-2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1151406
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3168002
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898
(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2292287
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163547
4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 11479040
2-[[4-benzyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1172607

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 1163462) is 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole is Cc1cccc(OCc2nnc(SC(C)C)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is SBWPKDBMMCTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15(2)25-20-22-21-19(14-24-18-11-7-8-16(3)12-18)23(20)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 353.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 1163462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).