(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone

C17H21N9O — CID 126448662

IUPAC(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1nnnn1[C@H](C(=O)N1CCN(Cc2ncn[nH]2)CC1)c1ccccc1
InChIInChI=1S/C17H21N9O/c1-13-20-22-23-26(13)16(14-5-3-2-4-6-14)17(27)25-9-7-24(8-10-25)11-15-18-12-19-21-15/h2-6,12,16H,7-11H2,1H3,(H,18,19,21)/t16-/m0/s1
InChIKeyPXMAMXWKJPLXOJ-INIZCTEOSA-N
MW367.42 g/mol
LogP0.03
Rot. Bonds5

About (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone

(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 126448662) has the molecular formula C17H21N9O and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
PubChem CID126448662
Molecular FormulaC17H21N9O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1nnnn1[C@H](C(=O)N1CCN(Cc2ncn[nH]2)CC1)c1ccccc1
InChIInChI=1S/C17H21N9O/c1-13-20-22-23-26(13)16(14-5-3-2-4-6-14)17(27)25-9-7-24(8-10-25)11-15-18-12-19-21-15/h2-6,12,16H,7-11H2,1H3,(H,18,19,21)/t16-/m0/s1
InChIKeyPXMAMXWKJPLXOJ-INIZCTEOSA-N
XLogP0.03
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone (CID 126448662) is (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone is Cc1nnnn1[C@H](C(=O)N1CCN(Cc2ncn[nH]2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is PXMAMXWKJPLXOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N9O/c1-13-20-22-23-26(13)16(14-5-3-2-4-6-14)17(27)25-9-7-24(8-10-25)11-15-18-12-19-21-15/h2-6,12,16H,7-11H2,1H3,(H,18,19,21)/t16-/m0/s1.
What are the key properties of (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 367.42 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 126448662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).