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

C13H16N6 — CID 111414779

IUPAC1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NC1CC1
InChIInChI=1S/C13H16N6/c14-13(18-11-4-5-11)15-7-9-2-1-3-10(6-9)12-16-8-17-19-12/h1-3,6,8,11H,4-5,7H2,(H3,14,15,18)(H,16,17,19)
InChIKeyRVOCKTVJKZQMMW-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.04
Rot. Bonds4

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

1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111414779) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111414779
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NC1CC1
InChIInChI=1S/C13H16N6/c14-13(18-11-4-5-11)15-7-9-2-1-3-10(6-9)12-16-8-17-19-12/h1-3,6,8,11H,4-5,7H2,(H3,14,15,18)(H,16,17,19)
InChIKeyRVOCKTVJKZQMMW-UHFFFAOYSA-N
XLogP1.04
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 111814482
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640
1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814478
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-cyclopropyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918465
1-cyclopropyl-2-(pyridin-4-ylmethyl)guanidine
CID 62362184

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111414779) is 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is RVOCKTVJKZQMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c14-13(18-11-4-5-11)15-7-9-2-1-3-10(6-9)12-16-8-17-19-12/h1-3,6,8,11H,4-5,7H2,(H3,14,15,18)(H,16,17,19).
What are the key properties of 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 256.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111414779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).