1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine

C21H29FN8S — CID 25375327

IUPAC1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCCCCn1nnnc1CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H29FN8S/c1-3-4-14-29-19(23-26-27-29)15-31-21-25-24-20(16(2)28-12-6-5-7-13-28)30(21)18-10-8-17(22)9-11-18/h8-11,16H,3-7,12-15H2,1-2H3/t16-/m0/s1
InChIKeyJZIDGFWZQRLVBN-INIZCTEOSA-N
MW444.58 g/mol
LogP4.03
Rot. Bonds9

About 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine

1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine (PubChem CID 25375327) has the molecular formula C21H29FN8S and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
PubChem CID25375327
Molecular FormulaC21H29FN8S
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCCCCn1nnnc1CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H29FN8S/c1-3-4-14-29-19(23-26-27-29)15-31-21-25-24-20(16(2)28-12-6-5-7-13-28)30(21)18-10-8-17(22)9-11-18/h8-11,16H,3-7,12-15H2,1-2H3/t16-/m0/s1
InChIKeyJZIDGFWZQRLVBN-INIZCTEOSA-N
XLogP4.03
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 17486175
1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 25337173
7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 95329239
4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 43041850
5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 17437677
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
N-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25386461
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The IUPAC name of 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine (CID 25375327) is 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine.
What is the SMILES notation for 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The canonical SMILES for 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine is CCCCn1nnnc1CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The InChIKey is JZIDGFWZQRLVBN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29FN8S/c1-3-4-14-29-19(23-26-27-29)15-31-21-25-24-20(16(2)28-12-6-5-7-13-28)30(21)18-10-8-17(22)9-11-18/h8-11,16H,3-7,12-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine has a molecular weight of 444.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine is sourced from PubChem (CID 25375327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).