(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid

C10H16N4O2 — CID 103262953

IUPAC(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESC/C(=C/CNCCCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-9(10(15)16)3-5-11-4-2-7-14-8-6-12-13-14/h3,6,8,11H,2,4-5,7H2,1H3,(H,15,16)/b9-3-
InChIKeyPWFNDTGKEQSKNB-OQFOIZHKSA-N
MW224.26 g/mol
LogP0.29
Rot. Bonds7

About (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid

(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (PubChem CID 103262953) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
PubChem CID103262953
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
SMILESC/C(=C/CNCCCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-9(10(15)16)3-5-11-4-2-7-14-8-6-12-13-14/h3,6,8,11H,2,4-5,7H2,1H3,(H,15,16)/b9-3-
InChIKeyPWFNDTGKEQSKNB-OQFOIZHKSA-N
XLogP0.29
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-4-(triazol-1-yl)but-2-enoic acid
CID 14240957
(E)-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262964
(Z)-3-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262965
methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
CID 103262966
(Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid
CID 103262973
2-[[3-(Triazol-1-yl)propylamino]methyl]prop-2-enoic acid
CID 103262977
(E)-3-[3-(triazol-1-yl)propylamino]prop-2-enoic acid
CID 103262982
methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
CID 103262988
(Z)-2-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263473
(E)-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263485
(Z)-3-methyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263487
(Z)-2-ethyl-4-[2-(triazol-1-yl)ethylamino]but-2-enoic acid
CID 103263495

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid (CID 103262953) is (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is C/C(=C/CNCCCn1ccnn1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
The InChIKey is PWFNDTGKEQSKNB-OQFOIZHKSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-9(10(15)16)3-5-11-4-2-7-14-8-6-12-13-14/h3,6,8,11H,2,4-5,7H2,1H3,(H,15,16)/b9-3-.
What are the key properties of (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid?
(Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 103262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).