N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide

C20H26N4O — CID 96565813

IUPACN-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide
SMILESO=C(CCc1nncn1-c1ccccc1)N[C@H]1C[C@@H]1C1CCCCC1
InChIInChI=1S/C20H26N4O/c25-20(22-18-13-17(18)15-7-3-1-4-8-15)12-11-19-23-21-14-24(19)16-9-5-2-6-10-16/h2,5-6,9-10,14-15,17-18H,1,3-4,7-8,11-13H2,(H,22,25)/t17-,18+/m1/s1
InChIKeyULWDWELFECRGIM-MSOLQXFVSA-N
MW338.45 g/mol
LogP3.28
Rot. Bonds6

About N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide

N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide (PubChem CID 96565813) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide
PubChem CID96565813
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC NameN-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide
SMILESO=C(CCc1nncn1-c1ccccc1)N[C@H]1C[C@@H]1C1CCCCC1
InChIInChI=1S/C20H26N4O/c25-20(22-18-13-17(18)15-7-3-1-4-8-15)12-11-19-23-21-14-24(19)16-9-5-2-6-10-16/h2,5-6,9-10,14-15,17-18H,1,3-4,7-8,11-13H2,(H,22,25)/t17-,18+/m1/s1
InChIKeyULWDWELFECRGIM-MSOLQXFVSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide (CID 96565813) is N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide is O=C(CCc1nncn1-c1ccccc1)N[C@H]1C[C@@H]1C1CCCCC1.
What is the InChIKey of N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is ULWDWELFECRGIM-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(22-18-13-17(18)15-7-3-1-4-8-15)12-11-19-23-21-14-24(19)16-9-5-2-6-10-16/h2,5-6,9-10,14-15,17-18H,1,3-4,7-8,11-13H2,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide?
N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 338.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-cyclohexylcyclopropyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 96565813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).