3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

C14H18N4OS — CID 935950

IUPAC3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1
InChIInChI=1S/C14H18N4OS/c1-14(2,3)11(19)9-20-13-17-16-12(18(13)4)10-5-7-15-8-6-10/h5-8H,9H2,1-4H3
InChIKeyQKFHFBNWZDYXFS-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.58
Rot. Bonds4

About 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 935950) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID935950
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1
InChIInChI=1S/C14H18N4OS/c1-14(2,3)11(19)9-20-13-17-16-12(18(13)4)10-5-7-15-8-6-10/h5-8H,9H2,1-4H3
InChIKeyQKFHFBNWZDYXFS-UHFFFAOYSA-N
XLogP2.58
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308
1-Morpholin-4-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 893404
4-{5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
CID 936160
N-tert-butyl-2-{[4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1154989
N-cyclopentyl-2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
CID 1154997
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 1435169

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 935950) is 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1.
What is the InChIKey of 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is QKFHFBNWZDYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-14(2,3)11(19)9-20-13-17-16-12(18(13)4)10-5-7-15-8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 290.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 935950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).