1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

C6H13N7 — CID 104882301

IUPAC1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NN)NCCc1ncn[nH]1
InChIInChI=1S/C6H13N7/c1-8-6(12-7)9-3-2-5-10-4-11-13-5/h4H,2-3,7H2,1H3,(H2,8,9,12)(H,10,11,13)
InChIKeyHRVMSKVYLFGGJK-UHFFFAOYSA-N
MW183.22 g/mol
LogP-1.61
Rot. Bonds3

About 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (PubChem CID 104882301) has the molecular formula C6H13N7 and a molecular weight of 183.22 g/mol. Its IUPAC name is 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
PubChem CID104882301
Molecular FormulaC6H13N7
Molecular Weight183.22 g/mol
Exact Mass183.12
IUPAC Name1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NN)NCCc1ncn[nH]1
InChIInChI=1S/C6H13N7/c1-8-6(12-7)9-3-2-5-10-4-11-13-5/h4H,2-3,7H2,1H3,(H2,8,9,12)(H,10,11,13)
InChIKeyHRVMSKVYLFGGJK-UHFFFAOYSA-N
XLogP-1.61
TPSA104.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-3-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 104886918
1-amino-2-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]guanidine
CID 130848450
2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanediamide
CID 64529554
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
(2S)-2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 79023094
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
CID 112617333
1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64874829
1-amino-2-methyl-3-(2-pyridin-4-ylethyl)guanidine
CID 116510792
2-amino-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]acetamide
CID 64532139
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
2-amino-3-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 81102196
3-amino-2-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106112977

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (CID 104882301) is 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is C/N=C(\NN)NCCc1ncn[nH]1.
What is the InChIKey of 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The InChIKey is HRVMSKVYLFGGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N7/c1-8-6(12-7)9-3-2-5-10-4-11-13-5/h4H,2-3,7H2,1H3,(H2,8,9,12)(H,10,11,13).
What are the key properties of 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine has a molecular weight of 183.22 g/mol, XLogP of -1.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 104882301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).