5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole

C18H24N8S — CID 17437677

IUPAC5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
SMILESCCCn1nnnc1CSc1nnc(N2CCCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C18H24N8S/c1-3-10-25-16(19-22-23-25)13-27-18-21-20-17(24-11-4-5-12-24)26(18)15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3
InChIKeyKLDGOSZDWHVTTI-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.86
Rot. Bonds7

About 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole

5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole (PubChem CID 17437677) has the molecular formula C18H24N8S and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
PubChem CID17437677
Molecular FormulaC18H24N8S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
SMILESCCCn1nnnc1CSc1nnc(N2CCCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C18H24N8S/c1-3-10-25-16(19-22-23-25)13-27-18-21-20-17(24-11-4-5-12-24)26(18)15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3
InChIKeyKLDGOSZDWHVTTI-UHFFFAOYSA-N
XLogP2.86
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole with MolForge

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Related Compounds

3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35193472
2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
3-methyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 9380738
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
CID 60560294
1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 25375327
2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 35381858
2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522907
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
5-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-1-propyltetrazole
CID 134010460
1-(4-butylphenyl)-5-[(1-propyltetrazol-5-yl)methylsulfanyl]tetrazole
CID 78812765
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
The IUPAC name of 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole (CID 17437677) is 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole.
What is the SMILES notation for 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
The canonical SMILES for 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole is CCCn1nnnc1CSc1nnc(N2CCCC2)n1-c1ccc(C)cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
The InChIKey is KLDGOSZDWHVTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8S/c1-3-10-25-16(19-22-23-25)13-27-18-21-20-17(24-11-4-5-12-24)26(18)15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole?
5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole has a molecular weight of 384.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole is sourced from PubChem (CID 17437677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).