4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine

C18H21N5OS — CID 100625756

IUPAC4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
SMILESCCCCn1c(Sc2ccnc(C)n2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N5OS/c1-4-5-12-23-17(14-6-8-15(24-3)9-7-14)21-22-18(23)25-16-10-11-19-13(2)20-16/h6-11H,4-5,12H2,1-3H3
InChIKeyCKJGIAOQIHEGDC-UHFFFAOYSA-N
MW355.47 g/mol
LogP4.00
Rot. Bonds7

About 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine

4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine (PubChem CID 100625756) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
PubChem CID100625756
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
SMILESCCCCn1c(Sc2ccnc(C)n2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N5OS/c1-4-5-12-23-17(14-6-8-15(24-3)9-7-14)21-22-18(23)25-16-10-11-19-13(2)20-16/h6-11H,4-5,12H2,1-3H3
InChIKeyCKJGIAOQIHEGDC-UHFFFAOYSA-N
XLogP4.00
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine?
The IUPAC name of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine (CID 100625756) is 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine?
The canonical SMILES for 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine is CCCCn1c(Sc2ccnc(C)n2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine?
The InChIKey is CKJGIAOQIHEGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-4-5-12-23-17(14-6-8-15(24-3)9-7-14)21-22-18(23)25-16-10-11-19-13(2)20-16/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine?
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine has a molecular weight of 355.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine is sourced from PubChem (CID 100625756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).