4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine

C20H28N8OS — CID 55845814

IUPAC4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCCc2nnnn2-c2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C20H28N8OS/c1-16(2)15-27-19(26-10-12-29-13-11-26)22-23-20(27)30-14-6-9-18-21-24-25-28(18)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyCVNPEKOPELDZAT-UHFFFAOYSA-N
MW428.57 g/mol
LogP2.47
Rot. Bonds9

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

4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 55845814) has the molecular formula C20H28N8OS and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID55845814
Molecular FormulaC20H28N8OS
Molecular Weight428.57 g/mol
Exact Mass428.21
IUPAC Name4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCCc2nnnn2-c2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C20H28N8OS/c1-16(2)15-27-19(26-10-12-29-13-11-26)22-23-20(27)30-14-6-9-18-21-24-25-28(18)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyCVNPEKOPELDZAT-UHFFFAOYSA-N
XLogP2.47
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60604449
3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 35219918
4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 112795301
3-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35625641
4-[4-phenyl-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 46435108
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 55562581
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43032173
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 60604434
5-butyl-1-phenyltetrazole
CID 69031432
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9319603
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 55845814) is 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine is CC(C)Cn1c(SCCCc2nnnn2-c2ccccc2)nnc1N1CCOCC1.
What is the InChIKey of 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is CVNPEKOPELDZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8OS/c1-16(2)15-27-19(26-10-12-29-13-11-26)22-23-20(27)30-14-6-9-18-21-24-25-28(18)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3.
What are the key properties of 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 428.57 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 55845814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).