4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine

C21H26N4OS — CID 3757954

IUPAC4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOCCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccncc1
InChIInChI=1S/C21H26N4OS/c1-21(2,3)18-7-5-16(6-8-18)15-27-20-24-23-19(25(20)13-14-26-4)17-9-11-22-12-10-17/h5-12H,13-15H2,1-4H3
InChIKeyVYBMXRCYAXJNGJ-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.58
Rot. Bonds7

About 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 3757954) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID3757954
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOCCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccncc1
InChIInChI=1S/C21H26N4OS/c1-21(2,3)18-7-5-16(6-8-18)15-27-20-24-23-19(25(20)13-14-26-4)17-9-11-22-12-10-17/h5-12H,13-15H2,1-4H3
InChIKeyVYBMXRCYAXJNGJ-UHFFFAOYSA-N
XLogP4.58
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 34278743
3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 23969470
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776
5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 24580256
4-[4-(2-methoxyethyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 33030387
4-[5-[(2-ethoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 55317600
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17401757
4-[4-(2-methoxyethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 47095779
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181215
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 752448
N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42810617

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine (CID 3757954) is 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine is COCCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VYBMXRCYAXJNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-21(2,3)18-7-5-16(6-8-18)15-27-20-24-23-19(25(20)13-14-26-4)17-9-11-22-12-10-17/h5-12H,13-15H2,1-4H3.
What are the key properties of 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 382.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 3757954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).