N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline

C18H23N5S — CID 71913493

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline
SMILESCCn1cnnc1-c1cccc(NCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C18H23N5S/c1-5-23-12-20-22-16(23)13-7-6-8-14(9-13)19-10-15-11-24-17(21-15)18(2,3)4/h6-9,11-12,19H,5,10H2,1-4H3
InChIKeyOARHFZNERZRRRB-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.33
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline (PubChem CID 71913493) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline
PubChem CID71913493
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline
SMILESCCn1cnnc1-c1cccc(NCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C18H23N5S/c1-5-23-12-20-22-16(23)13-7-6-8-14(9-13)19-10-15-11-24-17(21-15)18(2,3)4/h6-9,11-12,19H,5,10H2,1-4H3
InChIKeyOARHFZNERZRRRB-UHFFFAOYSA-N
XLogP4.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785
4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2117094
N-(4-methylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2126026
(E)-5-(4-allyl-5-(cinnamylthio)-4H-1,2,4-triazol-3-yl)-4-methylthiazol-2-amine
CID 5738848
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 60490678
4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 2373078
allyl 4-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl sulfide
CID 3535025
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2084716
N-(4-methylphenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2086058
N-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2809542
1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 2999087
N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 4003717

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline (CID 71913493) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline is CCn1cnnc1-c1cccc(NCc2csc(C(C)(C)C)n2)c1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is OARHFZNERZRRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-5-23-12-20-22-16(23)13-7-6-8-14(9-13)19-10-15-11-24-17(21-15)18(2,3)4/h6-9,11-12,19H,5,10H2,1-4H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 341.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 71913493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).