(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone

C18H18N6O — CID 91952840

IUPAC(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-n2cnnc2)nc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N6O/c25-18(15-6-7-17(19-12-15)24-13-20-21-14-24)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h1-7,12-14H,8-11H2
InChIKeyDEKLTYXCKKXBDE-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.62
Rot. Bonds3

About (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone

(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone (PubChem CID 91952840) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone
PubChem CID91952840
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-n2cnnc2)nc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N6O/c25-18(15-6-7-17(19-12-15)24-13-20-21-14-24)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h1-7,12-14H,8-11H2
InChIKeyDEKLTYXCKKXBDE-UHFFFAOYSA-N
XLogP1.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
CID 66464052
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
(2-methylpyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 96588033
(4-phenylpiperazin-1-yl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95105158
[2-(diethylamino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261104
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70708291
[6-(azepan-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109159681
[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249944
[2-(N-methylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261118
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154538
[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273545

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone (CID 91952840) is (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone is O=C(c1ccc(-n2cnnc2)nc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone?
The InChIKey is DEKLTYXCKKXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c25-18(15-6-7-17(19-12-15)24-13-20-21-14-24)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h1-7,12-14H,8-11H2.
What are the key properties of (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone?
(4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone has a molecular weight of 334.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 91952840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).