1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C12H22N6 — CID 111530881

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1cnnc1)NCC1CC1
InChIInChI=1S/C12H22N6/c1-13-12(15-8-11-4-5-11)14-6-2-3-7-18-9-16-17-10-18/h9-11H,2-8H2,1H3,(H2,13,14,15)
InChIKeyRALSMDVLEUAOJA-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.63
Rot. Bonds7

About 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111530881) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111530881
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1cnnc1)NCC1CC1
InChIInChI=1S/C12H22N6/c1-13-12(15-8-11-4-5-11)14-6-2-3-7-18-9-16-17-10-18/h9-11H,2-8H2,1H3,(H2,13,14,15)
InChIKeyRALSMDVLEUAOJA-UHFFFAOYSA-N
XLogP0.63
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519108
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-(cyclopropylmethyl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine
CID 111870571
2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111509877
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513367
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513068

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111530881) is 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(/NCCCCn1cnnc1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is RALSMDVLEUAOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-13-12(15-8-11-4-5-11)14-6-2-3-7-18-9-16-17-10-18/h9-11H,2-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111530881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).