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

C16H22N8 — CID 97201816

IUPAC(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2ccnc2)nnc1[C@H]1CCCN(Cc2cnc[nH]2)C1
InChIInChI=1S/C16H22N8/c1-22-15(10-24-6-4-17-12-24)20-21-16(22)13-3-2-5-23(8-13)9-14-7-18-11-19-14/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeySPAMCMAGXPENTH-ZDUSSCGKSA-N
MW326.41 g/mol
LogP1.16
Rot. Bonds5

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

(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 97201816) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID97201816
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2ccnc2)nnc1[C@H]1CCCN(Cc2cnc[nH]2)C1
InChIInChI=1S/C16H22N8/c1-22-15(10-24-6-4-17-12-24)20-21-16(22)13-3-2-5-23(8-13)9-14-7-18-11-19-14/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeySPAMCMAGXPENTH-ZDUSSCGKSA-N
XLogP1.16
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 97201816) is (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(Cc2cnc[nH]2)C1.
What is the InChIKey of (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is SPAMCMAGXPENTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N8/c1-22-15(10-24-6-4-17-12-24)20-21-16(22)13-3-2-5-23(8-13)9-14-7-18-11-19-14/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 326.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 97201816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).