N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H16F3N5O — CID 64529741

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)10(3-5-15-6-10)9(20)16-4-1-2-8-17-7-18-19-8/h7,15H,1-6H2,(H,16,20)(H,17,18,19)
InChIKeyMWRLYXLEOQIFRZ-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.40
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 64529741) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID64529741
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)10(3-5-15-6-10)9(20)16-4-1-2-8-17-7-18-19-8/h7,15H,1-6H2,(H,16,20)(H,17,18,19)
InChIKeyMWRLYXLEOQIFRZ-UHFFFAOYSA-N
XLogP0.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60981869
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709851
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710054
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710220
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63721341
N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 64511280
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64516900
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64518253
3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64518376
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64531939
2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64546522
3,3,3-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64547760

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 64529741) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NCCCc1ncn[nH]1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is MWRLYXLEOQIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c12-11(13,14)10(3-5-15-6-10)9(20)16-4-1-2-8-17-7-18-19-8/h7,15H,1-6H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 291.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 64529741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).