3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide

C11H16F3N5O2 — CID 62806828

IUPAC3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC2CCCC(OCC(F)(F)F)C2)n1
InChIInChI=1S/C11H16F3N5O2/c12-11(13,14)5-21-7-3-1-2-6(4-7)16-9(20)8-17-10(15)19-18-8/h6-7H,1-5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyALRGCPFNEMDVKJ-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.01
Rot. Bonds4

About 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62806828) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62806828
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC2CCCC(OCC(F)(F)F)C2)n1
InChIInChI=1S/C11H16F3N5O2/c12-11(13,14)5-21-7-3-1-2-6(4-7)16-9(20)8-17-10(15)19-18-8/h6-7H,1-5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyALRGCPFNEMDVKJ-UHFFFAOYSA-N
XLogP1.01
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide (CID 62806828) is 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NC2CCCC(OCC(F)(F)F)C2)n1.
What is the InChIKey of 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ALRGCPFNEMDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c12-11(13,14)5-21-7-3-1-2-6(4-7)16-9(20)8-17-10(15)19-18-8/h6-7H,1-5H2,(H,16,20)(H3,15,17,18,19).
What are the key properties of 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 307.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62806828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).