2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea

C17H16F3N7O — CID 135372057

IUPAC2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea
SMILESNC(=O)NCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N7O/c18-17(19,20)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)15-24-26-27(25-15)10-9-22-16(21)28/h1-8,23H,9-10H2,(H3,21,22,28)
InChIKeyHEIADHQYLBLQNS-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.77
Rot. Bonds6

About 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea

2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea (PubChem CID 135372057) has the molecular formula C17H16F3N7O and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea.

Molecular Properties

Compound Name2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea
PubChem CID135372057
Molecular FormulaC17H16F3N7O
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Name2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea
SMILESNC(=O)NCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N7O/c18-17(19,20)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)15-24-26-27(25-15)10-9-22-16(21)28/h1-8,23H,9-10H2,(H3,21,22,28)
InChIKeyHEIADHQYLBLQNS-UHFFFAOYSA-N
XLogP2.77
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea?
The IUPAC name of 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea (CID 135372057) is 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea.
What is the SMILES notation for 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea?
The canonical SMILES for 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea is NC(=O)NCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea?
The InChIKey is HEIADHQYLBLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O/c18-17(19,20)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)15-24-26-27(25-15)10-9-22-16(21)28/h1-8,23H,9-10H2,(H3,21,22,28).
What are the key properties of 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea?
2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea has a molecular weight of 391.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethylurea is sourced from PubChem (CID 135372057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).