4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide

C15H13ClF3N5O3 — CID 15765409

IUPAC4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide
SMILESC=CCN(CC=C)C(=O)n1nnn(-c2ccc(OC(F)(F)F)c(Cl)c2)c1=O
InChIInChI=1S/C15H13ClF3N5O3/c1-3-7-22(8-4-2)13(25)24-14(26)23(20-21-24)10-5-6-12(11(16)9-10)27-15(17,18)19/h3-6,9H,1-2,7-8H2
InChIKeyBUZKWWPSCRUNAN-UHFFFAOYSA-N
MW403.75 g/mol
LogP2.62
Rot. Bonds6

About 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide

4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide (PubChem CID 15765409) has the molecular formula C15H13ClF3N5O3 and a molecular weight of 403.75 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide
PubChem CID15765409
Molecular FormulaC15H13ClF3N5O3
Molecular Weight403.75 g/mol
Exact Mass403.07
IUPAC Name4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide
SMILESC=CCN(CC=C)C(=O)n1nnn(-c2ccc(OC(F)(F)F)c(Cl)c2)c1=O
InChIInChI=1S/C15H13ClF3N5O3/c1-3-7-22(8-4-2)13(25)24-14(26)23(20-21-24)10-5-6-12(11(16)9-10)27-15(17,18)19/h3-6,9H,1-2,7-8H2
InChIKeyBUZKWWPSCRUNAN-UHFFFAOYSA-N
XLogP2.62
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide?
The IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide (CID 15765409) is 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide is C=CCN(CC=C)C(=O)n1nnn(-c2ccc(OC(F)(F)F)c(Cl)c2)c1=O.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide?
The InChIKey is BUZKWWPSCRUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O3/c1-3-7-22(8-4-2)13(25)24-14(26)23(20-21-24)10-5-6-12(11(16)9-10)27-15(17,18)19/h3-6,9H,1-2,7-8H2.
What are the key properties of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide?
4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide has a molecular weight of 403.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-bis(prop-2-enyl)tetrazole-1-carboxamide is sourced from PubChem (CID 15765409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).