(E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid

C14H13F2N3O2 — CID 146372779

IUPAC(E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(nnn2CC2CC2)c1C(F)F
InChIInChI=1S/C14H13F2N3O2/c15-14(16)12-9(4-6-11(20)21)3-5-10-13(12)17-18-19(10)7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,20,21)/b6-4+
InChIKeyPPPWUNAHESYNTB-GQCTYLIASA-N
MW293.27 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid

(E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid (PubChem CID 146372779) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
PubChem CID146372779
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name(E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(nnn2CC2CC2)c1C(F)F
InChIInChI=1S/C14H13F2N3O2/c15-14(16)12-9(4-6-11(20)21)3-5-10-13(12)17-18-19(10)7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,20,21)/b6-4+
InChIKeyPPPWUNAHESYNTB-GQCTYLIASA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid (CID 146372779) is (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(nnn2CC2CC2)c1C(F)F.
What is the InChIKey of (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
The InChIKey is PPPWUNAHESYNTB-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13F2N3O2/c15-14(16)12-9(4-6-11(20)21)3-5-10-13(12)17-18-19(10)7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,20,21)/b6-4+.
What are the key properties of (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid has a molecular weight of 293.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 146372779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).