(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid

C13H15N5O2 — CID 45352874

IUPAC(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)n1nnnc1Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15N5O2/c1-9(2)18-13(15-16-17-18)14-11-6-3-10(4-7-11)5-8-12(19)20/h3-9H,1-2H3,(H,19,20)(H,14,15,17)/b8-5+
InChIKeyFWTOVBSOCUPLMQ-VMPITWQZSA-N
MW273.30 g/mol
LogP2.10
Rot. Bonds5

About (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 45352874) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid
PubChem CID45352874
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)n1nnnc1Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15N5O2/c1-9(2)18-13(15-16-17-18)14-11-6-3-10(4-7-11)5-8-12(19)20/h3-9H,1-2H3,(H,19,20)(H,14,15,17)/b8-5+
InChIKeyFWTOVBSOCUPLMQ-VMPITWQZSA-N
XLogP2.10
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-[2-(methylamino)anilino]phenyl]prop-2-enoic acid
CID 88979238
(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
CID 18348041
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290745
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
CID 70107822

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid (CID 45352874) is (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid is CC(C)n1nnnc1Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is FWTOVBSOCUPLMQ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-9(2)18-13(15-16-17-18)14-11-6-3-10(4-7-11)5-8-12(19)20/h3-9H,1-2H3,(H,19,20)(H,14,15,17)/b8-5+.
What are the key properties of (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 273.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-propan-2-yltetrazol-5-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 45352874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).