3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole

C20H21N3OS — CID 51954872

IUPAC3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(S[C@@H]3CCCc4ccccc43)n2C)c1
InChIInChI=1S/C20H21N3OS/c1-23-19(15-9-5-10-16(13-15)24-2)21-22-20(23)25-18-12-6-8-14-7-3-4-11-17(14)18/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3/t18-/m1/s1
InChIKeyHDESOCPNHIAISG-GOSISDBHSA-N
MW351.48 g/mol
LogP4.66
Rot. Bonds4

About 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole

3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole (PubChem CID 51954872) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole
PubChem CID51954872
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(S[C@@H]3CCCc4ccccc43)n2C)c1
InChIInChI=1S/C20H21N3OS/c1-23-19(15-9-5-10-16(13-15)24-2)21-22-20(23)25-18-12-6-8-14-7-3-4-11-17(14)18/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3/t18-/m1/s1
InChIKeyHDESOCPNHIAISG-GOSISDBHSA-N
XLogP4.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9456069
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814624
3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole
CID 47502217
(3-methoxyphenyl)methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 6941881
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 71894610
(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680
(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 9114351
N-(2,4-dimethoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500679

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole (CID 51954872) is 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole is COc1cccc(-c2nnc(S[C@@H]3CCCc4ccccc43)n2C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole?
The InChIKey is HDESOCPNHIAISG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-23-19(15-9-5-10-16(13-15)24-2)21-22-20(23)25-18-12-6-8-14-7-3-4-11-17(14)18/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole?
3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole has a molecular weight of 351.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-methyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-1,2,4-triazole is sourced from PubChem (CID 51954872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).