1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C18H30N8 — CID 111367319

IUPAC1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N(C)Cc1cnn(C)c1
InChIInChI=1S/C18H30N8/c1-19-18(24(2)13-15-12-21-25(3)14-15)20-10-7-9-17-23-22-16-8-5-4-6-11-26(16)17/h12,14H,4-11,13H2,1-3H3,(H,19,20)
InChIKeyRKSCEFIXNZHZOB-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.38
Rot. Bonds6

About 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111367319) has the molecular formula C18H30N8 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
PubChem CID111367319
Molecular FormulaC18H30N8
Molecular Weight358.49 g/mol
Exact Mass358.26
IUPAC Name1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N(C)Cc1cnn(C)c1
InChIInChI=1S/C18H30N8/c1-19-18(24(2)13-15-12-21-25(3)14-15)20-10-7-9-17-23-22-16-8-5-4-6-11-26(16)17/h12,14H,4-11,13H2,1-3H3,(H,19,20)
InChIKeyRKSCEFIXNZHZOB-UHFFFAOYSA-N
XLogP1.38
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111367319) is 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2n1CCCCC2)N(C)Cc1cnn(C)c1.
What is the InChIKey of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The InChIKey is RKSCEFIXNZHZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8/c1-19-18(24(2)13-15-12-21-25(3)14-15)20-10-7-9-17-23-22-16-8-5-4-6-11-26(16)17/h12,14H,4-11,13H2,1-3H3,(H,19,20).
What are the key properties of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111367319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).