1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C19H19F3N6O — CID 122455248

IUPAC1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCn1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C19H19F3N6O/c1-2-3-12-28-26-17(25-27-28)13-8-10-14(11-9-13)23-18(29)24-16-7-5-4-6-15(16)19(20,21)22/h4-11H,2-3,12H2,1H3,(H2,23,24,29)
InChIKeyQCWLKGWNCQNZFM-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455248) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455248
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCn1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C19H19F3N6O/c1-2-3-12-28-26-17(25-27-28)13-8-10-14(11-9-13)23-18(29)24-16-7-5-4-6-15(16)19(20,21)22/h4-11H,2-3,12H2,1H3,(H2,23,24,29)
InChIKeyQCWLKGWNCQNZFM-UHFFFAOYSA-N
XLogP4.80
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455248) is 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCn1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is QCWLKGWNCQNZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-2-3-12-28-26-17(25-27-28)13-8-10-14(11-9-13)23-18(29)24-16-7-5-4-6-15(16)19(20,21)22/h4-11H,2-3,12H2,1H3,(H2,23,24,29).
What are the key properties of 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 404.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-butyltetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).