4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid

C12H20FN5O3 — CID 135189229

IUPAC4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid
SMILESO=C(O)NCCCCNC(=O)Cn1cc(CCCF)nn1
InChIInChI=1S/C12H20FN5O3/c13-5-3-4-10-8-18(17-16-10)9-11(19)14-6-1-2-7-15-12(20)21/h8,15H,1-7,9H2,(H,14,19)(H,20,21)
InChIKeyCPOIJBJSPQBLQC-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.34
Rot. Bonds10

About 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid

4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid (PubChem CID 135189229) has the molecular formula C12H20FN5O3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid.

Molecular Properties

Compound Name4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid
PubChem CID135189229
Molecular FormulaC12H20FN5O3
Molecular Weight301.32 g/mol
Exact Mass301.16
IUPAC Name4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid
SMILESO=C(O)NCCCCNC(=O)Cn1cc(CCCF)nn1
InChIInChI=1S/C12H20FN5O3/c13-5-3-4-10-8-18(17-16-10)9-11(19)14-6-1-2-7-15-12(20)21/h8,15H,1-7,9H2,(H,14,19)(H,20,21)
InChIKeyCPOIJBJSPQBLQC-UHFFFAOYSA-N
XLogP0.34
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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6-[6-[4-(3-Fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid?
The IUPAC name of 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid (CID 135189229) is 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid.
What is the SMILES notation for 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid?
The canonical SMILES for 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid is O=C(O)NCCCCNC(=O)Cn1cc(CCCF)nn1.
What is the InChIKey of 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid?
The InChIKey is CPOIJBJSPQBLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN5O3/c13-5-3-4-10-8-18(17-16-10)9-11(19)14-6-1-2-7-15-12(20)21/h8,15H,1-7,9H2,(H,14,19)(H,20,21).
What are the key properties of 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid?
4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid has a molecular weight of 301.32 g/mol, XLogP of 0.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]butylcarbamic acid is sourced from PubChem (CID 135189229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).