N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline

C18H23N5S2 — CID 17457182

IUPACN,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3csc(C)n3)n2C)cc1
InChIInChI=1S/C18H23N5S2/c1-5-23(6-2)16-9-7-14(8-10-16)17-20-21-18(22(17)4)25-12-15-11-24-13(3)19-15/h7-11H,5-6,12H2,1-4H3
InChIKeyGFCZMFYXLPSGSZ-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.39
Rot. Bonds7

About N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline

N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 17457182) has the molecular formula C18H23N5S2 and a molecular weight of 373.55 g/mol. Its IUPAC name is N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
PubChem CID17457182
Molecular FormulaC18H23N5S2
Molecular Weight373.55 g/mol
Exact Mass373.14
IUPAC NameN,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3csc(C)n3)n2C)cc1
InChIInChI=1S/C18H23N5S2/c1-5-23(6-2)16-9-7-14(8-10-16)17-20-21-18(22(17)4)25-12-15-11-24-13(3)19-15/h7-11H,5-6,12H2,1-4H3
InChIKeyGFCZMFYXLPSGSZ-UHFFFAOYSA-N
XLogP4.39
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-4-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 47015383
2-methyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2519051
N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 112785137
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 39417695
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753339
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 84601941
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38870010
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline (CID 17457182) is N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline is CCN(CC)c1ccc(-c2nnc(SCc3csc(C)n3)n2C)cc1.
What is the InChIKey of N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is GFCZMFYXLPSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S2/c1-5-23(6-2)16-9-7-14(8-10-16)17-20-21-18(22(17)4)25-12-15-11-24-13(3)19-15/h7-11H,5-6,12H2,1-4H3.
What are the key properties of N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 373.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 17457182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).