1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine

C5H8ClN7O2 — CID 142628325

IUPAC1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine
SMILESCNC(=N[N+](=O)[O-])NCc1cnn(Cl)n1
InChIInChI=1S/C5H8ClN7O2/c1-7-5(11-13(14)15)8-2-4-3-9-12(6)10-4/h3H,2H2,1H3,(H2,7,8,11)
InChIKeyIFQDNBBIEIJARB-UHFFFAOYSA-N
MW233.62 g/mol
LogP-0.86
Rot. Bonds3

About 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine

1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine (PubChem CID 142628325) has the molecular formula C5H8ClN7O2 and a molecular weight of 233.62 g/mol. Its IUPAC name is 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine.

Molecular Properties

Compound Name1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine
PubChem CID142628325
Molecular FormulaC5H8ClN7O2
Molecular Weight233.62 g/mol
Exact Mass233.04
IUPAC Name1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine
SMILESCNC(=N[N+](=O)[O-])NCc1cnn(Cl)n1
InChIInChI=1S/C5H8ClN7O2/c1-7-5(11-13(14)15)8-2-4-3-9-12(6)10-4/h3H,2H2,1H3,(H2,7,8,11)
InChIKeyIFQDNBBIEIJARB-UHFFFAOYSA-N
XLogP-0.86
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
CID 137222702
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 172983341
1-ethyl-3-methyl-2-nitroguanidine;molecular iodine
CID 172972089
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-ethyl-2-nitroguanidine
CID 173316069
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CID 135540769
1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
CID 177457782
1-amino-3-methyl-2-nitroguanidine
CID 175201696
[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
CID 172986850
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
1-methyl-2-nitro-3-propan-2-ylguanidine
CID 136651170
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine?
The IUPAC name of 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine (CID 142628325) is 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine.
What is the SMILES notation for 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine?
The canonical SMILES for 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine is CNC(=N[N+](=O)[O-])NCc1cnn(Cl)n1.
What is the InChIKey of 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine?
The InChIKey is IFQDNBBIEIJARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN7O2/c1-7-5(11-13(14)15)8-2-4-3-9-12(6)10-4/h3H,2H2,1H3,(H2,7,8,11).
What are the key properties of 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine?
1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine has a molecular weight of 233.62 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine is sourced from PubChem (CID 142628325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).