3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile

C18H19N5S — CID 75378703

IUPAC3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H19N5S/c1-12-21-22-17(14-7-5-6-13(8-14)9-19)23(12)10-16-20-15(11-24-16)18(2,3)4/h5-8,11H,10H2,1-4H3
InChIKeyPVFYSHXHVRMGBH-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.93
Rot. Bonds3

About 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile

3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 75378703) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID75378703
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H19N5S/c1-12-21-22-17(14-7-5-6-13(8-14)9-19)23(12)10-16-20-15(11-24-16)18(2,3)4/h5-8,11H,10H2,1-4H3
InChIKeyPVFYSHXHVRMGBH-UHFFFAOYSA-N
XLogP3.93
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-methyl-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]benzonitrile
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3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
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3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
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3-[2-(methoxymethyl)-1,3-thiazol-4-yl]benzonitrile
CID 55220678
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3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
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3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
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3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile
CID 72884252
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
4-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 119123789

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile (CID 75378703) is 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile is Cc1nnc(-c2cccc(C#N)c2)n1Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is PVFYSHXHVRMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-12-21-22-17(14-7-5-6-13(8-14)9-19)23(12)10-16-20-15(11-24-16)18(2,3)4/h5-8,11H,10H2,1-4H3.
What are the key properties of 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 337.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 75378703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).