(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine

C14H25N5 — CID 102797916

IUPAC(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(C3CCCCCC3)n2)CCN1
InChIInChI=1S/C14H25N5/c1-11-10-19(9-8-15-11)14-16-13(17-18-14)12-6-4-2-3-5-7-12/h11-12,15H,2-10H2,1H3,(H,16,17,18)/t11-/m0/s1
InChIKeyGGGLVZYKEAAMAK-NSHDSACASA-N
MW263.39 g/mol
LogP2.04
Rot. Bonds2

About (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine

(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine (PubChem CID 102797916) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
PubChem CID102797916
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(C3CCCCCC3)n2)CCN1
InChIInChI=1S/C14H25N5/c1-11-10-19(9-8-15-11)14-16-13(17-18-14)12-6-4-2-3-5-7-12/h11-12,15H,2-10H2,1H3,(H,16,17,18)/t11-/m0/s1
InChIKeyGGGLVZYKEAAMAK-NSHDSACASA-N
XLogP2.04
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine (CID 102797916) is (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(C3CCCCCC3)n2)CCN1.
What is the InChIKey of (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The InChIKey is GGGLVZYKEAAMAK-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N5/c1-11-10-19(9-8-15-11)14-16-13(17-18-14)12-6-4-2-3-5-7-12/h11-12,15H,2-10H2,1H3,(H,16,17,18)/t11-/m0/s1.
What are the key properties of (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine has a molecular weight of 263.39 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine is sourced from PubChem (CID 102797916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).