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

C12H19N7 — CID 99939431

IUPAC1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCCn1ncnc1CN1CCC[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C12H19N7/c1-3-19-11(13-8-14-19)7-18-6-4-5-10(18)12-15-9(2)16-17-12/h8,10H,3-7H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyVOIHGGQYCMQJRX-JTQLQIEISA-N
MW261.33 g/mol
LogP1.06
Rot. Bonds4

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

1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole (PubChem CID 99939431) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
PubChem CID99939431
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCCn1ncnc1CN1CCC[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C12H19N7/c1-3-19-11(13-8-14-19)7-18-6-4-5-10(18)12-15-9(2)16-17-12/h8,10H,3-7H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyVOIHGGQYCMQJRX-JTQLQIEISA-N
XLogP1.06
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole (CID 99939431) is 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole is CCn1ncnc1CN1CCC[C@H]1c1n[nH]c(C)n1.
What is the InChIKey of 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The InChIKey is VOIHGGQYCMQJRX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N7/c1-3-19-11(13-8-14-19)7-18-6-4-5-10(18)12-15-9(2)16-17-12/h8,10H,3-7H2,1-2H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole?
1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole has a molecular weight of 261.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 99939431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).