1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine

C12H22N6 — CID 110967076

IUPAC1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1nnc2n1CCC2)NC(C)(C)C
InChIInChI=1S/C12H22N6/c1-12(2,3)15-11(13-4)14-8-10-17-16-9-6-5-7-18(9)10/h5-8H2,1-4H3,(H2,13,14,15)
InChIKeyKQRRFQGSHXZWBY-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.69
Rot. Bonds2

About 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine

1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine (PubChem CID 110967076) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
PubChem CID110967076
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1nnc2n1CCC2)NC(C)(C)C
InChIInChI=1S/C12H22N6/c1-12(2,3)15-11(13-4)14-8-10-17-16-9-6-5-7-18(9)10/h5-8H2,1-4H3,(H2,13,14,15)
InChIKeyKQRRFQGSHXZWBY-UHFFFAOYSA-N
XLogP0.69
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020585
1-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020163
1-(cyclopropylmethyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111869152
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203934
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979226
2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111179008
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111320595
2-methyl-1-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111226565
2-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111180132
1-butan-2-yl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110945969
1-butyl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111150388
2-methyl-1-prop-2-enyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110982299

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine (CID 110967076) is 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine is C/N=C(/NCc1nnc2n1CCC2)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
The InChIKey is KQRRFQGSHXZWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-12(2,3)15-11(13-4)14-8-10-17-16-9-6-5-7-18(9)10/h5-8H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine has a molecular weight of 250.35 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 110967076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).