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

C12H20N8 — CID 91837291

IUPAC1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCC(C)n1cnnc1CN1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C12H20N8/c1-10(2)20-9-15-16-11(20)7-18-3-5-19(6-4-18)12-13-8-14-17-12/h8-10H,3-7H2,1-2H3,(H,13,14,17)
InChIKeyBACLTSXEMVNOAS-UHFFFAOYSA-N
MW276.35 g/mol
LogP0.30
Rot. Bonds4

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

1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine (PubChem CID 91837291) has the molecular formula C12H20N8 and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
PubChem CID91837291
Molecular FormulaC12H20N8
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Name1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCC(C)n1cnnc1CN1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C12H20N8/c1-10(2)20-9-15-16-11(20)7-18-3-5-19(6-4-18)12-13-8-14-17-12/h8-10H,3-7H2,1-2H3,(H,13,14,17)
InChIKeyBACLTSXEMVNOAS-UHFFFAOYSA-N
XLogP0.30
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The IUPAC name of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine (CID 91837291) is 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine.
What is the SMILES notation for 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The canonical SMILES for 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine is CC(C)n1cnnc1CN1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The InChIKey is BACLTSXEMVNOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8/c1-10(2)20-9-15-16-11(20)7-18-3-5-19(6-4-18)12-13-8-14-17-12/h8-10H,3-7H2,1-2H3,(H,13,14,17).
What are the key properties of 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine has a molecular weight of 276.35 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine is sourced from PubChem (CID 91837291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).