N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline

C16H24N4S — CID 4798109

IUPACN,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
SMILESCCN(CC)c1ccc(-c2nnc(SC(C)C)n2C)cc1
InChIInChI=1S/C16H24N4S/c1-6-20(7-2)14-10-8-13(9-11-14)15-17-18-16(19(15)5)21-12(3)4/h8-12H,6-7H2,1-5H3
InChIKeyVGPTYNNYPHPQIQ-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.83
Rot. Bonds6

About N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline

N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline (PubChem CID 4798109) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
PubChem CID4798109
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC NameN,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
SMILESCCN(CC)c1ccc(-c2nnc(SC(C)C)n2C)cc1
InChIInChI=1S/C16H24N4S/c1-6-20(7-2)14-10-8-13(9-11-14)15-17-18-16(19(15)5)21-12(3)4/h8-12H,6-7H2,1-5H3
InChIKeyVGPTYNNYPHPQIQ-UHFFFAOYSA-N
XLogP3.83
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94811345
N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46619156
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 75853925
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 41468990
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
N,N-diethyl-4-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 47015383
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 39417695
N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 17457182
1-[3,5-bis[4-(diethylamino)phenyl]-1,2,4-triazol-4-yl]ethanol
CID 154120007
1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753339
N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43029913

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline (CID 4798109) is N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline is CCN(CC)c1ccc(-c2nnc(SC(C)C)n2C)cc1.
What is the InChIKey of N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is VGPTYNNYPHPQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-6-20(7-2)14-10-8-13(9-11-14)15-17-18-16(19(15)5)21-12(3)4/h8-12H,6-7H2,1-5H3.
What are the key properties of N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline?
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 304.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 4798109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).