3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine

C15H24N6O2S — CID 72860784

IUPAC3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCCC(c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C15H24N6O2S/c1-12(2)24(22,23)21-7-4-5-13(9-21)15-18-17-14(19(15)3)10-20-8-6-16-11-20/h6,8,11-13H,4-5,7,9-10H2,1-3H3
InChIKeyXAXMQKUKYISMMR-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.98
Rot. Bonds5

About 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine

3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine (PubChem CID 72860784) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine
PubChem CID72860784
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Name3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCCC(c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C15H24N6O2S/c1-12(2)24(22,23)21-7-4-5-13(9-21)15-18-17-14(19(15)3)10-20-8-6-16-11-20/h6,8,11-13H,4-5,7,9-10H2,1-3H3
InChIKeyXAXMQKUKYISMMR-UHFFFAOYSA-N
XLogP0.98
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-dimethylpropyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
CID 72905756
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine
CID 72931938
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739694
8-Propylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740747
8-Ethylsulfonyl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118740749
1-(cyclopropylsulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
CID 72891752
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine
CID 70714240
N,N-dimethyl-3-{2-[1-(1-pyrrolidinylsulfonyl)-3-piperidinyl]-1H-imidazol-1-yl}-1-propanamine
CID 72862722
1-(cyclobutylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
CID 72927968
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 87052218
4-{[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91908949
3-{[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91911872

Frequently Asked Questions

What is the IUPAC name of 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine (CID 72860784) is 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine is CC(C)S(=O)(=O)N1CCCC(c2nnc(Cn3ccnc3)n2C)C1.
What is the InChIKey of 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
The InChIKey is XAXMQKUKYISMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2S/c1-12(2)24(22,23)21-7-4-5-13(9-21)15-18-17-14(19(15)3)10-20-8-6-16-11-20/h6,8,11-13H,4-5,7,9-10H2,1-3H3.
What are the key properties of 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine?
3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine has a molecular weight of 352.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 72860784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).