2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C22H29N5S — CID 17467819

IUPAC2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c1=S
InChIInChI=1S/C22H29N5S/c1-6-26-20(18-11-13-23-14-12-18)24-27(21(26)28)16-25(5)15-17-7-9-19(10-8-17)22(2,3)4/h7-14H,6,15-16H2,1-5H3
InChIKeyWVMUYVXXJRSJNC-UHFFFAOYSA-N
MW395.58 g/mol
LogP4.88
Rot. Bonds6

About 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 17467819) has the molecular formula C22H29N5S and a molecular weight of 395.58 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID17467819
Molecular FormulaC22H29N5S
Molecular Weight395.58 g/mol
Exact Mass395.21
IUPAC Name2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c1=S
InChIInChI=1S/C22H29N5S/c1-6-26-20(18-11-13-23-14-12-18)24-27(21(26)28)16-25(5)15-17-7-9-19(10-8-17)22(2,3)4/h7-14H,6,15-16H2,1-5H3
InChIKeyWVMUYVXXJRSJNC-UHFFFAOYSA-N
XLogP4.88
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 17467819) is 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCn1c(-c2ccncc2)nn(CN(C)Cc2ccc(C(C)(C)C)cc2)c1=S.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is WVMUYVXXJRSJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S/c1-6-26-20(18-11-13-23-14-12-18)24-27(21(26)28)16-25(5)15-17-7-9-19(10-8-17)22(2,3)4/h7-14H,6,15-16H2,1-5H3.
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 395.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17467819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).