2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

C17H18N6 — CID 124615473

IUPAC2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
SMILESc1ccc(-c2n[nH]c([C@@H]3CCCN(c4ncccn4)C3)n2)cc1
InChIInChI=1S/C17H18N6/c1-2-6-13(7-3-1)15-20-16(22-21-15)14-8-4-11-23(12-14)17-18-9-5-10-19-17/h1-3,5-7,9-10,14H,4,8,11-12H2,(H,20,21,22)/t14-/m1/s1
InChIKeyBZQKHKBMOYDNMB-CQSZACIVSA-N
MW306.37 g/mol
LogP2.65
Rot. Bonds3

About 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine (PubChem CID 124615473) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
PubChem CID124615473
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
SMILESc1ccc(-c2n[nH]c([C@@H]3CCCN(c4ncccn4)C3)n2)cc1
InChIInChI=1S/C17H18N6/c1-2-6-13(7-3-1)15-20-16(22-21-15)14-8-4-11-23(12-14)17-18-9-5-10-19-17/h1-3,5-7,9-10,14H,4,8,11-12H2,(H,20,21,22)/t14-/m1/s1
InChIKeyBZQKHKBMOYDNMB-CQSZACIVSA-N
XLogP2.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
6-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 125020940
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]pyrimidine
CID 110254065
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
2-[4-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]pyrimidine
CID 167968344
[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
3,5-dimethyl-4-[[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 95110918
2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653815
4-chloro-5-ethyl-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-phenylpyrimidine
CID 133448375

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine (CID 124615473) is 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine is c1ccc(-c2n[nH]c([C@@H]3CCCN(c4ncccn4)C3)n2)cc1.
What is the InChIKey of 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
The InChIKey is BZQKHKBMOYDNMB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N6/c1-2-6-13(7-3-1)15-20-16(22-21-15)14-8-4-11-23(12-14)17-18-9-5-10-19-17/h1-3,5-7,9-10,14H,4,8,11-12H2,(H,20,21,22)/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine?
2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine has a molecular weight of 306.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 124615473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).