17-(1-methyltriazol-4-yl)heptadecanoic acid

C20H37N3O2 — CID 69478820

IUPAC17-(1-methyltriazol-4-yl)heptadecanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C20H37N3O2/c1-23-18-19(21-22-23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h18H,2-17H2,1H3,(H,24,25)
InChIKeyHDOCOUWWEGPADP-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.29
Rot. Bonds17

About 17-(1-methyltriazol-4-yl)heptadecanoic acid

17-(1-methyltriazol-4-yl)heptadecanoic acid (PubChem CID 69478820) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 17-(1-methyltriazol-4-yl)heptadecanoic acid.

Molecular Properties

Compound Name17-(1-methyltriazol-4-yl)heptadecanoic acid
PubChem CID69478820
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name17-(1-methyltriazol-4-yl)heptadecanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C20H37N3O2/c1-23-18-19(21-22-23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h18H,2-17H2,1H3,(H,24,25)
InChIKeyHDOCOUWWEGPADP-UHFFFAOYSA-N
XLogP5.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[1-(Cyclohexylmethyl)triazol-4-yl]nonanoic acid
CID 24789337
sodium (Z)-13-(4-pentyltriazol-1-yl)tridec-8-enoate
CID 44235410
3-(1-Decyltriazol-4-yl)propanoic acid
CID 71723588
4-(1-Nonyltriazol-4-yl)butanoic acid
CID 71723722
6-(1-Heptyltriazol-4-yl)hexanoic acid
CID 71723723
11-(1-Ethyltriazol-4-yl)undecanoic acid
CID 71723725
3-(1-methyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 21284782
2-(4-Dodecyltriazol-1-yl)acetic acid
CID 70696953
8-(1-Pentyltriazol-4-yl)octanoic acid
CID 71723724
3-[1-(12-Methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid
CID 122187952
Ethyl 5-(4-octyltriazol-1-yl)pentanoate
CID 129909331
Ethyl 4-(4-decyltriazol-1-yl)butanoate
CID 129909391

Frequently Asked Questions

What is the IUPAC name of 17-(1-methyltriazol-4-yl)heptadecanoic acid?
The IUPAC name of 17-(1-methyltriazol-4-yl)heptadecanoic acid (CID 69478820) is 17-(1-methyltriazol-4-yl)heptadecanoic acid.
What is the SMILES notation for 17-(1-methyltriazol-4-yl)heptadecanoic acid?
The canonical SMILES for 17-(1-methyltriazol-4-yl)heptadecanoic acid is Cn1cc(CCCCCCCCCCCCCCCCC(=O)O)nn1.
What is the InChIKey of 17-(1-methyltriazol-4-yl)heptadecanoic acid?
The InChIKey is HDOCOUWWEGPADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-23-18-19(21-22-23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(24)25/h18H,2-17H2,1H3,(H,24,25).
What are the key properties of 17-(1-methyltriazol-4-yl)heptadecanoic acid?
17-(1-methyltriazol-4-yl)heptadecanoic acid has a molecular weight of 351.54 g/mol, XLogP of 5.29, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1-methyltriazol-4-yl)heptadecanoic acid is sourced from PubChem (CID 69478820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).