4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide

C15H17ClF3N5O3 — CID 19004050

IUPAC4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide
SMILESCC(C)N(C(=O)n1nnn(-c2ccc(OC(F)(F)F)c(Cl)c2)c1=O)C(C)C
InChIInChI=1S/C15H17ClF3N5O3/c1-8(2)22(9(3)4)13(25)24-14(26)23(20-21-24)10-5-6-12(11(16)7-10)27-15(17,18)19/h5-9H,1-4H3
InChIKeyVVDNAGJJAKUCHO-UHFFFAOYSA-N
MW407.78 g/mol
LogP3.07
Rot. Bonds4

About 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide

4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide (PubChem CID 19004050) has the molecular formula C15H17ClF3N5O3 and a molecular weight of 407.78 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide
PubChem CID19004050
Molecular FormulaC15H17ClF3N5O3
Molecular Weight407.78 g/mol
Exact Mass407.10
IUPAC Name4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide
SMILESCC(C)N(C(=O)n1nnn(-c2ccc(OC(F)(F)F)c(Cl)c2)c1=O)C(C)C
InChIInChI=1S/C15H17ClF3N5O3/c1-8(2)22(9(3)4)13(25)24-14(26)23(20-21-24)10-5-6-12(11(16)7-10)27-15(17,18)19/h5-9H,1-4H3
InChIKeyVVDNAGJJAKUCHO-UHFFFAOYSA-N
XLogP3.07
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide?
The IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide (CID 19004050) is 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide is CC(C)N(C(=O)n1nnn(-c2ccc(OC(F)(F)F)c(Cl)c2)c1=O)C(C)C.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide?
The InChIKey is VVDNAGJJAKUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5O3/c1-8(2)22(9(3)4)13(25)24-14(26)23(20-21-24)10-5-6-12(11(16)7-10)27-15(17,18)19/h5-9H,1-4H3.
What are the key properties of 4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide?
4-[3-chloro-4-(trifluoromethoxy)phenyl]-5-oxo-N,N-di(propan-2-yl)tetrazole-1-carboxamide has a molecular weight of 407.78 g/mol, XLogP of 3.07, 4 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-di(propan-2-yl)tetrazole-1-carboxamide is sourced from PubChem (CID 19004050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).