(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C19H21ClN8O — CID 90645936

IUPAC(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(n3nccn3)CC2)n1
InChIInChI=1S/C19H21ClN8O/c1-14-23-25-27(24-14)13-16-12-17(20)4-2-15(16)3-5-19(29)26-10-6-18(7-11-26)28-21-8-9-22-28/h2-5,8-9,12,18H,6-7,10-11,13H2,1H3/b5-3+
InChIKeyJHBRIHHCFHSJKC-HWKANZROSA-N
MW412.89 g/mol
LogP2.15
Rot. Bonds5

About (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 90645936) has the molecular formula C19H21ClN8O and a molecular weight of 412.89 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID90645936
Molecular FormulaC19H21ClN8O
Molecular Weight412.89 g/mol
Exact Mass412.15
IUPAC Name(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(n3nccn3)CC2)n1
InChIInChI=1S/C19H21ClN8O/c1-14-23-25-27(24-14)13-16-12-17(20)4-2-15(16)3-5-19(29)26-10-6-18(7-11-26)28-21-8-9-22-28/h2-5,8-9,12,18H,6-7,10-11,13H2,1H3/b5-3+
InChIKeyJHBRIHHCFHSJKC-HWKANZROSA-N
XLogP2.15
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645760
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 123737882
1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 141438173
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 123561428
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(6-cyclopropyl-4,5-dihydropyridazin-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 123561764
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
CID 123608927
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one
CID 123483956
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 123825628
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 162664598
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 121434640
(E)-1-(4-chloropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 162662887
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154065467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 90645936) is (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(n3nccn3)CC2)n1.
What is the InChIKey of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JHBRIHHCFHSJKC-HWKANZROSA-N. The full InChI is InChI=1S/C19H21ClN8O/c1-14-23-25-27(24-14)13-16-12-17(20)4-2-15(16)3-5-19(29)26-10-6-18(7-11-26)28-21-8-9-22-28/h2-5,8-9,12,18H,6-7,10-11,13H2,1H3/b5-3+.
What are the key properties of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 412.89 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90645936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).