trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide

C26H32N4O — CID 121345612

IUPACtrans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide
SMILESCCn1c(CCC2CCCCC2)nnc1[C@H]1C[C@@H]1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H32N4O/c1-2-30-24(16-15-18-9-4-3-5-10-18)28-29-25(30)21-17-22(21)26(31)27-23-14-8-12-19-11-6-7-13-20(19)23/h6-8,11-14,18,21-22H,2-5,9-10,15-17H2,1H3,(H,27,31)/t21-,22-/m0/s1
InChIKeyKQZHAJWGHSIMRS-VXKWHMMOSA-N
MW416.57 g/mol
LogP5.71
Rot. Bonds7

About trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide

trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide (PubChem CID 121345612) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide
PubChem CID121345612
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Nametrans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide
SMILESCCn1c(CCC2CCCCC2)nnc1[C@H]1C[C@@H]1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H32N4O/c1-2-30-24(16-15-18-9-4-3-5-10-18)28-29-25(30)21-17-22(21)26(31)27-23-14-8-12-19-11-6-7-13-20(19)23/h6-8,11-14,18,21-22H,2-5,9-10,15-17H2,1H3,(H,27,31)/t21-,22-/m0/s1
InChIKeyKQZHAJWGHSIMRS-VXKWHMMOSA-N
XLogP5.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide (CID 121345612) is trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide is CCn1c(CCC2CCCCC2)nnc1[C@H]1C[C@@H]1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide?
The InChIKey is KQZHAJWGHSIMRS-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32N4O/c1-2-30-24(16-15-18-9-4-3-5-10-18)28-29-25(30)21-17-22(21)26(31)27-23-14-8-12-19-11-6-7-13-20(19)23/h6-8,11-14,18,21-22H,2-5,9-10,15-17H2,1H3,(H,27,31)/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 121345612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).