1-(2H-triazol-4-ylmethyl)-1,3-diazepane

C8H15N5 — CID 90754338

IUPAC1-(2H-triazol-4-ylmethyl)-1,3-diazepane
SMILESc1n[nH]nc1CN1CCCCNC1
InChIInChI=1S/C8H15N5/c1-2-4-13(7-9-3-1)6-8-5-10-12-11-8/h5,9H,1-4,6-7H2,(H,10,11,12)
InChIKeyRGTPFGNGWZOACU-UHFFFAOYSA-N
MW181.24 g/mol
LogP-0.05
Rot. Bonds2

About 1-(2H-triazol-4-ylmethyl)-1,3-diazepane

1-(2H-triazol-4-ylmethyl)-1,3-diazepane (PubChem CID 90754338) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(2H-triazol-4-ylmethyl)-1,3-diazepane.

Molecular Properties

Compound Name1-(2H-triazol-4-ylmethyl)-1,3-diazepane
PubChem CID90754338
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name1-(2H-triazol-4-ylmethyl)-1,3-diazepane
SMILESc1n[nH]nc1CN1CCCCNC1
InChIInChI=1S/C8H15N5/c1-2-4-13(7-9-3-1)6-8-5-10-12-11-8/h5,9H,1-4,6-7H2,(H,10,11,12)
InChIKeyRGTPFGNGWZOACU-UHFFFAOYSA-N
XLogP-0.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Allyl-(triazolylmethyl)amine
CID 129873951
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N-(2H-triazol-4-ylmethyl)propan-2-amine
CID 61320362
1-(2H-triazol-4-ylmethyl)piperazine
CID 62488345
1-[azepan-1-yl(2H-triazol-4-yl)methyl]azepane
CID 68690930
1-(2H-triazol-4-ylmethyl)-1,4-diazepane
CID 91216463
N'-(2H-triazol-4-ylmethyl)ethane-1,2-diamine
CID 104375144
N'-(2H-triazol-4-ylmethyl)propane-1,3-diamine
CID 104422005
1-(2H-triazol-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 117618834
N"-(2H-triazol-4-ylmethyl)methanetriamine
CID 123974261
1-(2H-triazol-4-ylmethyl)azepane
CID 126988807
N-(2H-triazol-4-ylmethyl)pentan-1-amine
CID 160908903

Frequently Asked Questions

What is the IUPAC name of 1-(2H-triazol-4-ylmethyl)-1,3-diazepane?
The IUPAC name of 1-(2H-triazol-4-ylmethyl)-1,3-diazepane (CID 90754338) is 1-(2H-triazol-4-ylmethyl)-1,3-diazepane.
What is the SMILES notation for 1-(2H-triazol-4-ylmethyl)-1,3-diazepane?
The canonical SMILES for 1-(2H-triazol-4-ylmethyl)-1,3-diazepane is c1n[nH]nc1CN1CCCCNC1.
What is the InChIKey of 1-(2H-triazol-4-ylmethyl)-1,3-diazepane?
The InChIKey is RGTPFGNGWZOACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-2-4-13(7-9-3-1)6-8-5-10-12-11-8/h5,9H,1-4,6-7H2,(H,10,11,12).
What are the key properties of 1-(2H-triazol-4-ylmethyl)-1,3-diazepane?
1-(2H-triazol-4-ylmethyl)-1,3-diazepane has a molecular weight of 181.24 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazol-4-ylmethyl)-1,3-diazepane is sourced from PubChem (CID 90754338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).