5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole

C20H21N7OS — CID 51954860

IUPAC5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
SMILESCCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N7OS/c1-4-26-19(15-10-12-17(28-3)13-11-15)21-23-20(26)29-14(2)18-22-24-25-27(18)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3/t14-/m0/s1
InChIKeyHOMFZGCMIUJDGN-AWEZNQCLSA-N
MW407.50 g/mol
LogP3.80
Rot. Bonds7

About 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole

5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole (PubChem CID 51954860) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
PubChem CID51954860
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
SMILESCCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N7OS/c1-4-26-19(15-10-12-17(28-3)13-11-15)21-23-20(26)29-14(2)18-22-24-25-27(18)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3/t14-/m0/s1
InChIKeyHOMFZGCMIUJDGN-AWEZNQCLSA-N
XLogP3.80
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole with MolForge

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Related Compounds

5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
CID 46435164
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 78763293
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972
N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 51954962
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 78763360
2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629997
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 78547050
N-cyclopropyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78502372
N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7555851

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole?
The IUPAC name of 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole (CID 51954860) is 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole is CCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole?
The InChIKey is HOMFZGCMIUJDGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-4-26-19(15-10-12-17(28-3)13-11-15)21-23-20(26)29-14(2)18-22-24-25-27(18)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole?
5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole has a molecular weight of 407.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole is sourced from PubChem (CID 51954860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).