trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide

C16H19N5O3 — CID 136585717

IUPACtrans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide
SMILESCO[C@@H]1C[C@H]1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H19N5O3/c1-24-13-7-12(13)15(23)19-16-18-10-21(20-16)9-14(22)17-8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,22)(H,19,20,23)/t12-,13-/m1/s1
InChIKeyCZQJHOFORUGYIT-CHWSQXEVSA-N
MW329.36 g/mol
LogP0.57
Rot. Bonds7

About trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide

trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide (PubChem CID 136585717) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide
PubChem CID136585717
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Nametrans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide
SMILESCO[C@@H]1C[C@H]1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H19N5O3/c1-24-13-7-12(13)15(23)19-16-18-10-21(20-16)9-14(22)17-8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,22)(H,19,20,23)/t12-,13-/m1/s1
InChIKeyCZQJHOFORUGYIT-CHWSQXEVSA-N
XLogP0.57
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide (CID 136585717) is trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide is CO[C@@H]1C[C@H]1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1.
What is the InChIKey of trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide?
The InChIKey is CZQJHOFORUGYIT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-24-13-7-12(13)15(23)19-16-18-10-21(20-16)9-14(22)17-8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,17,22)(H,19,20,23)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide?
trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[1-[2-(benzylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methoxycyclopropane-1-carboxamide is sourced from PubChem (CID 136585717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).