4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine

C16H25N7OS — CID 126441449

IUPAC4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nc(CSc2nnc(C3CCNCC3)n2C[C@@H]2CCCO2)n[nH]1
InChIInChI=1S/C16H25N7OS/c1-11-18-14(20-19-11)10-25-16-22-21-15(12-4-6-17-7-5-12)23(16)9-13-3-2-8-24-13/h12-13,17H,2-10H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyQKFVIUPCWJEWPV-ZDUSSCGKSA-N
MW363.49 g/mol
LogP1.64
Rot. Bonds6

About 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine

4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 126441449) has the molecular formula C16H25N7OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID126441449
Molecular FormulaC16H25N7OS
Molecular Weight363.49 g/mol
Exact Mass363.18
IUPAC Name4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nc(CSc2nnc(C3CCNCC3)n2C[C@@H]2CCCO2)n[nH]1
InChIInChI=1S/C16H25N7OS/c1-11-18-14(20-19-11)10-25-16-22-21-15(12-4-6-17-7-5-12)23(16)9-13-3-2-8-24-13/h12-13,17H,2-10H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyQKFVIUPCWJEWPV-ZDUSSCGKSA-N
XLogP1.64
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 126440784
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19726673
3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19726693
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1457468
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457474
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
CID 74496661
2-[[5-cyclopropyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 1457472
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
CID 45173705
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19726596
5-(4-methylphenyl)-3-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24669478
N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine (CID 126441449) is 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine is Cc1nc(CSc2nnc(C3CCNCC3)n2C[C@@H]2CCCO2)n[nH]1.
What is the InChIKey of 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is QKFVIUPCWJEWPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N7OS/c1-11-18-14(20-19-11)10-25-16-22-21-15(12-4-6-17-7-5-12)23(16)9-13-3-2-8-24-13/h12-13,17H,2-10H2,1H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine?
4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 363.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126441449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).