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

C19H23N5OS — CID 133331452

IUPAC2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCCn1c(Sc2ccnc(C(C)(C)C)n2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H23N5OS/c1-6-24-16(13-9-7-8-10-14(13)25-5)22-23-18(24)26-15-11-12-20-17(21-15)19(2,3)4/h7-12H,6H2,1-5H3
InChIKeyZOUHFLUFBRZNTF-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.21
Rot. Bonds5

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

2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 133331452) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID133331452
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCCn1c(Sc2ccnc(C(C)(C)C)n2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H23N5OS/c1-6-24-16(13-9-7-8-10-14(13)25-5)22-23-18(24)26-15-11-12-20-17(21-15)19(2,3)4/h7-12H,6H2,1-5H3
InChIKeyZOUHFLUFBRZNTF-UHFFFAOYSA-N
XLogP4.21
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31254377
4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 47095919
4-ethyl-3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazole
CID 78812330
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 42187643
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
N,4-diethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-amine
CID 112596812
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
N-(3,3-dimethylbutyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87018753
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4800149

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 133331452) is 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is CCn1c(Sc2ccnc(C(C)(C)C)n2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is ZOUHFLUFBRZNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-6-24-16(13-9-7-8-10-14(13)25-5)22-23-18(24)26-15-11-12-20-17(21-15)19(2,3)4/h7-12H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 369.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 133331452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).