tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate

C22H22ClN5O3 — CID 66996904

IUPACtert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)C=Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H22ClN5O3/c1-22(2,3)31-21(30)26-18-9-7-17(8-10-18)25-19(29)11-12-28-14-24-20(27-28)15-5-4-6-16(23)13-15/h4-14H,1-3H3,(H,25,29)(H,26,30)
InChIKeyUTSKESAKVLVKNU-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.05
Rot. Bonds5

About tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate

tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 66996904) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate
PubChem CID66996904
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Nametert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)C=Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H22ClN5O3/c1-22(2,3)31-21(30)26-18-9-7-17(8-10-18)25-19(29)11-12-28-14-24-20(27-28)15-5-4-6-16(23)13-15/h4-14H,1-3H3,(H,25,29)(H,26,30)
InChIKeyUTSKESAKVLVKNU-UHFFFAOYSA-N
XLogP5.05
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate with MolForge

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Related Compounds

(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal
CID 88906657
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 123656046
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
CID 166844908
methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503806
tert-butyl N-(3-chlorophenyl)-N-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
CID 11191202
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]carbamate
CID 117465942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate (CID 66996904) is tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)C=Cn2cnc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate?
The InChIKey is UTSKESAKVLVKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-22(2,3)31-21(30)26-18-9-7-17(8-10-18)25-19(29)11-12-28-14-24-20(27-28)15-5-4-6-16(23)13-15/h4-14H,1-3H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate?
tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 439.90 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 66996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).