4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole

C13H21N7 — CID 138025128

IUPAC4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCC(C)c1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1C
InChIInChI=1S/C13H21N7/c1-9(2)13-18-16-11(19(13)3)7-20-6-4-5-10(20)12-14-8-15-17-12/h8-10H,4-7H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyJYYJPFCLKAGSQC-JTQLQIEISA-N
MW275.36 g/mol
LogP1.39
Rot. Bonds4

About 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole

4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole (PubChem CID 138025128) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
PubChem CID138025128
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCC(C)c1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1C
InChIInChI=1S/C13H21N7/c1-9(2)13-18-16-11(19(13)3)7-20-6-4-5-10(20)12-14-8-15-17-12/h8-10H,4-7H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyJYYJPFCLKAGSQC-JTQLQIEISA-N
XLogP1.39
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(3S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 129613238
2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole
CID 136585671
2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 138025139
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
1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 167744073
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
3-isobutyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
CID 50954918
1-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine
CID 128994916
1-[1-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole
CID 67571185
1,2,3-Tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 122628227

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 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) is 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole is CC(C)c1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1C.
What is the InChIKey of 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The InChIKey is JYYJPFCLKAGSQC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N7/c1-9(2)13-18-16-11(19(13)3)7-20-6-4-5-10(20)12-14-8-15-17-12/h8-10H,4-7H2,1-3H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole has a molecular weight of 275.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 138025128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).