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

C8H11ClF3N5O — CID 119263999

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN1
InChIInChI=1S/C8H10F3N5O.ClH/c9-8(10,11)6-14-7(16-15-6)13-5(17)4-2-1-3-12-4;/h4,12H,1-3H2,(H2,13,14,15,16,17);1H
InChIKeyMNBXJDFBMZQXCD-UHFFFAOYSA-N
MW285.66 g/mol
LogP0.94
Rot. Bonds2

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

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119263999) has the molecular formula C8H11ClF3N5O and a molecular weight of 285.66 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119263999
Molecular FormulaC8H11ClF3N5O
Molecular Weight285.66 g/mol
Exact Mass285.06
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN1
InChIInChI=1S/C8H10F3N5O.ClH/c9-8(10,11)6-14-7(16-15-6)13-5(17)4-2-1-3-12-4;/h4,12H,1-3H2,(H2,13,14,15,16,17);1H
InChIKeyMNBXJDFBMZQXCD-UHFFFAOYSA-N
XLogP0.94
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pentanamide
CID 125518704
tert-butyl 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 53563940
2-acetamido-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 60402201
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
CID 70767089
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrazolidine-3-carboxamide
CID 75267745
tert-butyl (2S)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 75466911
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(4-fluoropyrrolidin-2-yl)methyl]propanamide
CID 78085585
tert-butyl (2R)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 95284984
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide;hydrochloride
CID 119263985
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-2-carboxamide
CID 119263986
(2S)-2-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide;hydrochloride
CID 119263989
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 119264000

Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 119263999) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN1.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MNBXJDFBMZQXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O.ClH/c9-8(10,11)6-14-7(16-15-6)13-5(17)4-2-1-3-12-4;/h4,12H,1-3H2,(H2,13,14,15,16,17);1H.
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 285.66 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119263999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).