1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine

C6H12N6O — CID 64524593

IUPAC1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1ncn[nH]1)NO
InChIInChI=1S/C6H12N6O/c7-6(12-13)8-3-1-2-5-9-4-10-11-5/h4,13H,1-3H2,(H3,7,8,12)(H,9,10,11)
InChIKeyLWDYKWFGTXWNQP-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.97
Rot. Bonds4

About 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine

1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine (PubChem CID 64524593) has the molecular formula C6H12N6O and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
PubChem CID64524593
Molecular FormulaC6H12N6O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1ncn[nH]1)NO
InChIInChI=1S/C6H12N6O/c7-6(12-13)8-3-1-2-5-9-4-10-11-5/h4,13H,1-3H2,(H3,7,8,12)(H,9,10,11)
InChIKeyLWDYKWFGTXWNQP-UHFFFAOYSA-N
XLogP-0.97
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64874829
1-amino-3-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 104886918
1-phenyl-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64529402
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
5-(3-aminoiodanuidylpropyl)-1H-1,2,4-triazole
CID 140766762
1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine
CID 62362824
5-heptadecyl-1H-1,2,4-triazole
CID 558137
2-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 79579379
1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 104882301
3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64529990
2-(1H-1,2,4-triazol-5-yl)ethanethioamide
CID 131121035
2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
CID 64547110

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine?
The IUPAC name of 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine (CID 64524593) is 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine is N/C(=N\CCCc1ncn[nH]1)NO.
What is the InChIKey of 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine?
The InChIKey is LWDYKWFGTXWNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O/c7-6(12-13)8-3-1-2-5-9-4-10-11-5/h4,13H,1-3H2,(H3,7,8,12)(H,9,10,11).
What are the key properties of 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine?
1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine has a molecular weight of 184.20 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine is sourced from PubChem (CID 64524593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).