N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline

C21H30N6OS — CID 55574760

IUPACN,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILESCCCc1noc(C(C)Sc2nnc(-c3ccc(N(CC)CC)cc3)n2CC)n1
InChIInChI=1S/C21H30N6OS/c1-6-10-18-22-20(28-25-18)15(5)29-21-24-23-19(27(21)9-4)16-11-13-17(14-12-16)26(7-2)8-3/h11-15H,6-10H2,1-5H3
InChIKeyNKTHUHMNTPBHHT-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.00
Rot. Bonds10

About N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline

N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 55574760) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline
PubChem CID55574760
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC NameN,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILESCCCc1noc(C(C)Sc2nnc(-c3ccc(N(CC)CC)cc3)n2CC)n1
InChIInChI=1S/C21H30N6OS/c1-6-10-18-22-20(28-25-18)15(5)29-21-24-23-19(27(21)9-4)16-11-13-17(14-12-16)26(7-2)8-3/h11-15H,6-10H2,1-5H3
InChIKeyNKTHUHMNTPBHHT-UHFFFAOYSA-N
XLogP5.00
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
5-[1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567660
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972
N,N-diethyl-4-[5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
CID 60546957
5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36982527
5-[1-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567585
5-[1-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567766
3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 86919874
3-(furan-2-yl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46567685
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
5-[(1R)-1-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 35167022
5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947955

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline (CID 55574760) is N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline is CCCc1noc(C(C)Sc2nnc(-c3ccc(N(CC)CC)cc3)n2CC)n1.
What is the InChIKey of N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is NKTHUHMNTPBHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-6-10-18-22-20(28-25-18)15(5)29-21-24-23-19(27(21)9-4)16-11-13-17(14-12-16)26(7-2)8-3/h11-15H,6-10H2,1-5H3.
What are the key properties of N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline?
N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 414.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 55574760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).