4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine

C21H22N8O — CID 95047119

IUPAC4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine
SMILESc1ccc(-c2n[nH]c(Cn3nnnc3[C@H](c3ccccc3)N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22N8O/c1-3-7-16(8-4-1)19(28-11-13-30-14-12-28)21-25-26-27-29(21)15-18-22-20(24-23-18)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,22,23,24)/t19-/m0/s1
InChIKeyRUSGLRAQJFIPKS-IBGZPJMESA-N
MW402.46 g/mol
LogP1.93
Rot. Bonds6

About 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine

4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine (PubChem CID 95047119) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine
PubChem CID95047119
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine
SMILESc1ccc(-c2n[nH]c(Cn3nnnc3[C@H](c3ccccc3)N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22N8O/c1-3-7-16(8-4-1)19(28-11-13-30-14-12-28)21-25-26-27-29(21)15-18-22-20(24-23-18)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,22,23,24)/t19-/m0/s1
InChIKeyRUSGLRAQJFIPKS-IBGZPJMESA-N
XLogP1.93
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine with MolForge

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Related Compounds

4-[(1-benzyltetrazol-5-yl)-pyridin-4-ylmethyl]morpholine
CID 648580
4-[(R)-(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]morpholine
CID 1435614
2-[5-[morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]-N-propan-2-ylacetamide
CID 86285524
1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 98111414
N-tert-butyl-2-[5-[morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]acetamide
CID 86284396
4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]morpholine
CID 3229139
4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]morpholine;hydrochloride
CID 171668621
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]acetamide
CID 126425349
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
2-[5-[morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 119069503
4-[2-[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]ethyl]morpholine
CID 53300936
ethyl 4-[5-[(S)-morpholin-4-yl(phenyl)methyl]tetrazol-1-yl]benzoate
CID 7242064

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine?
The IUPAC name of 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine (CID 95047119) is 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine?
The canonical SMILES for 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine is c1ccc(-c2n[nH]c(Cn3nnnc3[C@H](c3ccccc3)N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine?
The InChIKey is RUSGLRAQJFIPKS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N8O/c1-3-7-16(8-4-1)19(28-11-13-30-14-12-28)21-25-26-27-29(21)15-18-22-20(24-23-18)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,22,23,24)/t19-/m0/s1.
What are the key properties of 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine?
4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine has a molecular weight of 402.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-phenyl-[1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]tetrazol-5-yl]methyl]morpholine is sourced from PubChem (CID 95047119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).