N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide

C12H20N6O2 — CID 112733403

IUPACN,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C12H20N6O2/c1-16(2)11(19)9-17-4-3-5-18(7-6-17)12(20)10-8-13-15-14-10/h8H,3-7,9H2,1-2H3,(H,13,14,15)
InChIKeyJAPHFZSYZPZBJH-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.96
Rot. Bonds3

About N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 112733403) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID112733403
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC NameN,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C12H20N6O2/c1-16(2)11(19)9-17-4-3-5-18(7-6-17)12(20)10-8-13-15-14-10/h8H,3-7,9H2,1-2H3,(H,13,14,15)
InChIKeyJAPHFZSYZPZBJH-UHFFFAOYSA-N
XLogP-0.96
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 112733403) is N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(C(=O)c2cn[nH]n2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is JAPHFZSYZPZBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-16(2)11(19)9-17-4-3-5-18(7-6-17)12(20)10-8-13-15-14-10/h8H,3-7,9H2,1-2H3,(H,13,14,15).
What are the key properties of N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 280.33 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 112733403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).