trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C17H21N5O2 — CID 124856442

IUPACtrans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1COCCN1c1ccc(NC(=O)[C@H]2C[C@@H]2c2ncn[nH]2)cc1
InChIInChI=1S/C17H21N5O2/c1-11-9-24-7-6-22(11)13-4-2-12(3-5-13)20-17(23)15-8-14(15)16-18-10-19-21-16/h2-5,10-11,14-15H,6-9H2,1H3,(H,20,23)(H,18,19,21)/t11-,14+,15+/m1/s1
InChIKeyKMTNMIRIPUSRPP-UGFHNGPFSA-N
MW327.39 g/mol
LogP1.77
Rot. Bonds4

About trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 124856442) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID124856442
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Nametrans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1COCCN1c1ccc(NC(=O)[C@H]2C[C@@H]2c2ncn[nH]2)cc1
InChIInChI=1S/C17H21N5O2/c1-11-9-24-7-6-22(11)13-4-2-12(3-5-13)20-17(23)15-8-14(15)16-18-10-19-21-16/h2-5,10-11,14-15H,6-9H2,1H3,(H,20,23)(H,18,19,21)/t11-,14+,15+/m1/s1
InChIKeyKMTNMIRIPUSRPP-UGFHNGPFSA-N
XLogP1.77
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 124856442) is trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is C[C@@H]1COCCN1c1ccc(NC(=O)[C@H]2C[C@@H]2c2ncn[nH]2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is KMTNMIRIPUSRPP-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-9-24-7-6-22(11)13-4-2-12(3-5-13)20-17(23)15-8-14(15)16-18-10-19-21-16/h2-5,10-11,14-15H,6-9H2,1H3,(H,20,23)(H,18,19,21)/t11-,14+,15+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124856442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).