2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide

C16H22N4O2S — CID 48923566

IUPAC2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
SMILESCOc1cccc(-n2cnnc2SC(C(=O)N(C)C)C(C)C)c1
InChIInChI=1S/C16H22N4O2S/c1-11(2)14(15(21)19(3)4)23-16-18-17-10-20(16)12-7-6-8-13(9-12)22-5/h6-11,14H,1-5H3
InChIKeyNWQNSIYKSZFBFD-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.48
Rot. Bonds6

About 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide (PubChem CID 48923566) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
PubChem CID48923566
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
SMILESCOc1cccc(-n2cnnc2SC(C(=O)N(C)C)C(C)C)c1
InChIInChI=1S/C16H22N4O2S/c1-11(2)14(15(21)19(3)4)23-16-18-17-10-20(16)12-7-6-8-13(9-12)22-5/h6-11,14H,1-5H3
InChIKeyNWQNSIYKSZFBFD-UHFFFAOYSA-N
XLogP2.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 94800465
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
(2R)-N-cyclohexyl-N-ethyl-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902694
1-(4-ethylphenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 18085602
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7902718
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902736
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7902700
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41168965
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902727
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide (CID 48923566) is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide is COc1cccc(-n2cnnc2SC(C(=O)N(C)C)C(C)C)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
The InChIKey is NWQNSIYKSZFBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(2)14(15(21)19(3)4)23-16-18-17-10-20(16)12-7-6-8-13(9-12)22-5/h6-11,14H,1-5H3.
What are the key properties of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide has a molecular weight of 334.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 48923566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).