2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C14H18N8 — CID 164639843

IUPAC2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc([C@H]2CCCN(Cc3nc4ncccn4n3)C2)n[nH]1
InChIInChI=1S/C14H18N8/c1-10-16-13(19-18-10)11-4-2-6-21(8-11)9-12-17-14-15-5-3-7-22(14)20-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,16,18,19)/t11-/m0/s1
InChIKeyPRCVCMOVZXPDHR-NSHDSACASA-N
MW298.35 g/mol
LogP0.93
Rot. Bonds3

About 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 164639843) has the molecular formula C14H18N8 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID164639843
Molecular FormulaC14H18N8
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc([C@H]2CCCN(Cc3nc4ncccn4n3)C2)n[nH]1
InChIInChI=1S/C14H18N8/c1-10-16-13(19-18-10)11-4-2-6-21(8-11)9-12-17-14-15-5-3-7-22(14)20-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,16,18,19)/t11-/m0/s1
InChIKeyPRCVCMOVZXPDHR-NSHDSACASA-N
XLogP0.93
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 164639843) is 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc([C@H]2CCCN(Cc3nc4ncccn4n3)C2)n[nH]1.
What is the InChIKey of 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PRCVCMOVZXPDHR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N8/c1-10-16-13(19-18-10)11-4-2-6-21(8-11)9-12-17-14-15-5-3-7-22(14)20-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,16,18,19)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 298.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 164639843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).