1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

C14H23FN8 — CID 167859681

IUPAC1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)n1ncnc1CN(C)Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1
InChIInChI=1S/C14H23FN8/c1-9(2)23-13(17-8-18-23)7-22(3)6-12-19-14(21-20-12)11-4-10(15)5-16-11/h8-11,16H,4-7H2,1-3H3,(H,19,20,21)/t10-,11+/m0/s1
InChIKeyVEANFJGGBNDLDX-WDEREUQCSA-N
MW322.39 g/mol
LogP0.98
Rot. Bonds6

About 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 167859681) has the molecular formula C14H23FN8 and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID167859681
Molecular FormulaC14H23FN8
Molecular Weight322.39 g/mol
Exact Mass322.20
IUPAC Name1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)n1ncnc1CN(C)Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1
InChIInChI=1S/C14H23FN8/c1-9(2)23-13(17-8-18-23)7-22(3)6-12-19-14(21-20-12)11-4-10(15)5-16-11/h8-11,16H,4-7H2,1-3H3,(H,19,20,21)/t10-,11+/m0/s1
InChIKeyVEANFJGGBNDLDX-WDEREUQCSA-N
XLogP0.98
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

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Related Compounds

1-ethyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole
CID 77090173
4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 138025128
2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 138025139
3-Methyl-5-(4-[3-(2-[2,2,2-trifluoroethyl]guanidino)-1,2,4-triazol-1-yl]butyl)-1,2,4-triazole
CID 21279818
4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 65360090
N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 65360240
5,5,5-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
CID 113327069
6,6,6-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]hexan-2-amine
CID 114167988
(2S)-2-(1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
CID 129401283
(2R)-2-(1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
CID 129401284
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 137971047
5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 138025137

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (CID 167859681) is 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is CC(C)n1ncnc1CN(C)Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1.
What is the InChIKey of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is VEANFJGGBNDLDX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23FN8/c1-9(2)23-13(17-8-18-23)7-22(3)6-12-19-14(21-20-12)11-4-10(15)5-16-11/h8-11,16H,4-7H2,1-3H3,(H,19,20,21)/t10-,11+/m0/s1.
What are the key properties of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 322.39 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 167859681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).