4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine

C21H22N8OS — CID 46435108

IUPAC4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCC(Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1nnnn1-c1ccccc1
InChIInChI=1S/C21H22N8OS/c1-16(19-22-25-26-29(19)18-10-6-3-7-11-18)31-21-24-23-20(27-12-14-30-15-13-27)28(21)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
InChIKeyDVABFLOOIIBKSQ-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.93
Rot. Bonds6

About 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine

4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 46435108) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID46435108
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCC(Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1nnnn1-c1ccccc1
InChIInChI=1S/C21H22N8OS/c1-16(19-22-25-26-29(19)18-10-6-3-7-11-18)31-21-24-23-20(27-12-14-30-15-13-27)28(21)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
InChIKeyDVABFLOOIIBKSQ-UHFFFAOYSA-N
XLogP2.93
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 25394509
4-[4-phenyl-5-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 25332216
4-[4-phenyl-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 42948053
4-[4-phenyl-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 27800031
(4-morpholin-4-ylphenyl)-(1-phenyltetrazol-5-yl)methanamine
CID 134836088
4-[5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46531176
5-[(1R)-1-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-phenyltetrazole
CID 51942037
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55845814
5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
CID 46435164
5-[(1R)-1-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35193100

Frequently Asked Questions

What is the IUPAC name of 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 46435108) is 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine is CC(Sc1nnc(N2CCOCC2)n1-c1ccccc1)c1nnnn1-c1ccccc1.
What is the InChIKey of 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is DVABFLOOIIBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8OS/c1-16(19-22-25-26-29(19)18-10-6-3-7-11-18)31-21-24-23-20(27-12-14-30-15-13-27)28(21)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3.
What are the key properties of 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 434.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 46435108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).