1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

C16H21N3OS — CID 66064586

IUPAC1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCc1ccc(SCC(=O)Cc2ncnn2CC(C)C)cc1
InChIInChI=1S/C16H21N3OS/c1-12(2)9-19-16(17-11-18-19)8-14(20)10-21-15-6-4-13(3)5-7-15/h4-7,11-12H,8-10H2,1-3H3
InChIKeyMGOSFTRKHHGQMQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.15
Rot. Bonds7

About 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (PubChem CID 66064586) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
PubChem CID66064586
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCc1ccc(SCC(=O)Cc2ncnn2CC(C)C)cc1
InChIInChI=1S/C16H21N3OS/c1-12(2)9-19-16(17-11-18-19)8-14(20)10-21-15-6-4-13(3)5-7-15/h4-7,11-12H,8-10H2,1-3H3
InChIKeyMGOSFTRKHHGQMQ-UHFFFAOYSA-N
XLogP3.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66145303
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
1-(4-bromophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66057055
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 116557797
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(prop-2-enylamino)propan-2-one
CID 116589922
1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66141331

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (CID 66064586) is 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is Cc1ccc(SCC(=O)Cc2ncnn2CC(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The InChIKey is MGOSFTRKHHGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12(2)9-19-16(17-11-18-19)8-14(20)10-21-15-6-4-13(3)5-7-15/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one has a molecular weight of 303.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is sourced from PubChem (CID 66064586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).