1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid

C21H35N3O2 — CID 66803812

IUPAC1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCCCCCCCC2(c3ncn[nH]3)CC2)CC1
InChIInChI=1S/C21H35N3O2/c25-19(26)21(15-16-21)12-10-8-6-4-2-1-3-5-7-9-11-20(13-14-20)18-22-17-23-24-18/h17H,1-16H2,(H,25,26)(H,22,23,24)
InChIKeyGCEPEXOBDVPWDW-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.38
Rot. Bonds15

About 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid

1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid (PubChem CID 66803812) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid
PubChem CID66803812
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCCCCCCCC2(c3ncn[nH]3)CC2)CC1
InChIInChI=1S/C21H35N3O2/c25-19(26)21(15-16-21)12-10-8-6-4-2-1-3-5-7-9-11-20(13-14-20)18-22-17-23-24-18/h17H,1-16H2,(H,25,26)(H,22,23,24)
InChIKeyGCEPEXOBDVPWDW-UHFFFAOYSA-N
XLogP5.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid (CID 66803812) is 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CCCCCCCCCCCCC2(c3ncn[nH]3)CC2)CC1.
What is the InChIKey of 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid?
The InChIKey is GCEPEXOBDVPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c25-19(26)21(15-16-21)12-10-8-6-4-2-1-3-5-7-9-11-20(13-14-20)18-22-17-23-24-18/h17H,1-16H2,(H,25,26)(H,22,23,24).
What are the key properties of 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid?
1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid has a molecular weight of 361.53 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66803812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).