[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C14H17N5O — CID 124693440

IUPAC[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCN1
InChIInChI=1S/C14H17N5O/c1-11-8-18(7-6-15-11)14(20)12-2-4-13(5-3-12)19-9-16-17-10-19/h2-5,9-11,15H,6-8H2,1H3/t11-/m0/s1
InChIKeyPWAPPSXEGFXQSX-NSHDSACASA-N
MW271.32 g/mol
LogP0.70
Rot. Bonds2

About [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 124693440) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID124693440
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCN1
InChIInChI=1S/C14H17N5O/c1-11-8-18(7-6-15-11)14(20)12-2-4-13(5-3-12)19-9-16-17-10-19/h2-5,9-11,15H,6-8H2,1H3/t11-/m0/s1
InChIKeyPWAPPSXEGFXQSX-NSHDSACASA-N
XLogP0.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
[4-(4-ethylpiperazin-1-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124684035
N-[4-(3-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119576157
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]diazinane-3,6-dione
CID 119577791
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 100739577
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
5-(3-methylpiperazine-1-carbonyl)pyran-2-one
CID 65447478

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 124693440) is [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is C[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCN1.
What is the InChIKey of [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is PWAPPSXEGFXQSX-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N5O/c1-11-8-18(7-6-15-11)14(20)12-2-4-13(5-3-12)19-9-16-17-10-19/h2-5,9-11,15H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 271.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 124693440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).