2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole

C24H27N5S — CID 26344569

IUPAC2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
SMILESCn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3[nH]2)C1
InChIInChI=1S/C24H27N5S/c1-28-23(26-27-24(28)30-17-18-8-3-2-4-9-18)20-11-7-13-29(15-20)16-21-14-19-10-5-6-12-22(19)25-21/h2-6,8-10,12,14,20,25H,7,11,13,15-17H2,1H3/t20-/m1/s1
InChIKeyKSAASYAGMQMISL-HXUWFJFHSA-N
MW417.58 g/mol
LogP4.97
Rot. Bonds6

About 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole

2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole (PubChem CID 26344569) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
PubChem CID26344569
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
SMILESCn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3[nH]2)C1
InChIInChI=1S/C24H27N5S/c1-28-23(26-27-24(28)30-17-18-8-3-2-4-9-18)20-11-7-13-29(15-20)16-21-14-19-10-5-6-12-22(19)25-21/h2-6,8-10,12,14,20,25H,7,11,13,15-17H2,1H3/t20-/m1/s1
InChIKeyKSAASYAGMQMISL-HXUWFJFHSA-N
XLogP4.97
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole with MolForge

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Related Compounds

3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7226959
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 6489376
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 126465931
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95895747
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688
(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 28809780
2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
CID 125179004
[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 3231987

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole?
The IUPAC name of 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole (CID 26344569) is 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole?
The canonical SMILES for 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole is Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole?
The InChIKey is KSAASYAGMQMISL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N5S/c1-28-23(26-27-24(28)30-17-18-8-3-2-4-9-18)20-11-7-13-29(15-20)16-21-14-19-10-5-6-12-22(19)25-21/h2-6,8-10,12,14,20,25H,7,11,13,15-17H2,1H3/t20-/m1/s1.
What are the key properties of 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole?
2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole has a molecular weight of 417.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 26344569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).