N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H31N5OS — CID 46619156

IUPACN-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(CC)c1ccc(-c2nnc(SC(C)C(=O)NC(C)(C)C)n2C)cc1
InChIInChI=1S/C20H31N5OS/c1-8-25(9-2)16-12-10-15(11-13-16)17-22-23-19(24(17)7)27-14(3)18(26)21-20(4,5)6/h10-14H,8-9H2,1-7H3,(H,21,26)
InChIKeyDXLNSBKOQCGCQD-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.72
Rot. Bonds7

About N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46619156) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46619156
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC NameN-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(CC)c1ccc(-c2nnc(SC(C)C(=O)NC(C)(C)C)n2C)cc1
InChIInChI=1S/C20H31N5OS/c1-8-25(9-2)16-12-10-15(11-13-16)17-22-23-19(24(17)7)27-14(3)18(26)21-20(4,5)6/h10-14H,8-9H2,1-7H3,(H,21,26)
InChIKeyDXLNSBKOQCGCQD-UHFFFAOYSA-N
XLogP3.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 75853925
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94811345
N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43029913
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 84875864
N-tert-butyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280582
N-tert-butyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235464
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 41468990

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46619156) is N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCN(CC)c1ccc(-c2nnc(SC(C)C(=O)NC(C)(C)C)n2C)cc1.
What is the InChIKey of N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DXLNSBKOQCGCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-8-25(9-2)16-12-10-15(11-13-16)17-22-23-19(24(17)7)27-14(3)18(26)21-20(4,5)6/h10-14H,8-9H2,1-7H3,(H,21,26).
What are the key properties of N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 389.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46619156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).