3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C23H26FN9S — CID 6489325

IUPAC3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCn1c(SCc2cccnc2)nnc1C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN9S/c1-31-22(27-28-23(31)34-16-18-3-2-10-25-13-18)19-8-11-32(12-9-19)15-21-26-29-30-33(21)14-17-4-6-20(24)7-5-17/h2-7,10,13,19H,8-9,11-12,14-16H2,1H3
InChIKeyGIBRQGVPTLBYSO-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.06
Rot. Bonds8

About 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 6489325) has the molecular formula C23H26FN9S and a molecular weight of 479.59 g/mol. Its IUPAC name is 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID6489325
Molecular FormulaC23H26FN9S
Molecular Weight479.59 g/mol
Exact Mass479.20
IUPAC Name3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCn1c(SCc2cccnc2)nnc1C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN9S/c1-31-22(27-28-23(31)34-16-18-3-2-10-25-13-18)19-8-11-32(12-9-19)15-21-26-29-30-33(21)14-17-4-6-20(24)7-5-17/h2-7,10,13,19H,8-9,11-12,14-16H2,1H3
InChIKeyGIBRQGVPTLBYSO-UHFFFAOYSA-N
XLogP3.06
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 6489325) is 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cn1c(SCc2cccnc2)nnc1C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is GIBRQGVPTLBYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9S/c1-31-22(27-28-23(31)34-16-18-3-2-10-25-13-18)19-8-11-32(12-9-19)15-21-26-29-30-33(21)14-17-4-6-20(24)7-5-17/h2-7,10,13,19H,8-9,11-12,14-16H2,1H3.
What are the key properties of 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 479.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 6489325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).