1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C17H18ClN5O2 — CID 166416982

IUPAC1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)[C@@H](C)C1
InChIInChI=1S/C17H18ClN5O2/c1-3-16(24)21-7-8-22(12(2)10-21)17(25)15-11-23(20-19-15)14-6-4-5-13(18)9-14/h3-6,9,11-12H,1,7-8,10H2,2H3/t12-/m0/s1
InChIKeyRJASHGXYWZSKPK-LBPRGKRZSA-N
MW359.82 g/mol
LogP1.78
Rot. Bonds3

About 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166416982) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166416982
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)[C@@H](C)C1
InChIInChI=1S/C17H18ClN5O2/c1-3-16(24)21-7-8-22(12(2)10-21)17(25)15-11-23(20-19-15)14-6-4-5-13(18)9-14/h3-6,9,11-12H,1,7-8,10H2,2H3/t12-/m0/s1
InChIKeyRJASHGXYWZSKPK-LBPRGKRZSA-N
XLogP1.78
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 78129393
[1-(3-chlorophenyl)triazol-4-yl]-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 99823947
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
1-[(3S)-4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166411179
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690789
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
5-[1-(3-chlorophenyl)triazol-4-yl]-4-methyl-1-[(1E)-2-methylbuta-1,3-dienyl]-1,4-diazonane
CID 143411427
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 166416982) is 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RJASHGXYWZSKPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-3-16(24)21-7-8-22(12(2)10-21)17(25)15-11-23(20-19-15)14-6-4-5-13(18)9-14/h3-6,9,11-12H,1,7-8,10H2,2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 359.82 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[1-(3-chlorophenyl)triazole-4-carbonyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166416982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).