N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide

C13H24N6 — CID 124865228

IUPACN'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
SMILESC[C@@H]1CC[C@@H](Nc2n[nH]c(N=CN(C)C)n2)C[C@H]1C
InChIInChI=1S/C13H24N6/c1-9-5-6-11(7-10(9)2)15-13-16-12(17-18-13)14-8-19(3)4/h8-11H,5-7H2,1-4H3,(H2,15,16,17,18)/t9-,10-,11-/m1/s1
InChIKeyZWHQCCGYZKFVLV-GMTAPVOTSA-N
MW264.38 g/mol
LogP2.26
Rot. Bonds4

About N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide

N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 124865228) has the molecular formula C13H24N6 and a molecular weight of 264.38 g/mol. Its IUPAC name is N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
PubChem CID124865228
Molecular FormulaC13H24N6
Molecular Weight264.38 g/mol
Exact Mass264.21
IUPAC NameN'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
SMILESC[C@@H]1CC[C@@H](Nc2n[nH]c(N=CN(C)C)n2)C[C@H]1C
InChIInChI=1S/C13H24N6/c1-9-5-6-11(7-10(9)2)15-13-16-12(17-18-13)14-8-19(3)4/h8-11H,5-7H2,1-4H3,(H2,15,16,17,18)/t9-,10-,11-/m1/s1
InChIKeyZWHQCCGYZKFVLV-GMTAPVOTSA-N
XLogP2.26
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide (CID 124865228) is N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide is C[C@@H]1CC[C@@H](Nc2n[nH]c(N=CN(C)C)n2)C[C@H]1C.
What is the InChIKey of N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is ZWHQCCGYZKFVLV-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H24N6/c1-9-5-6-11(7-10(9)2)15-13-16-12(17-18-13)14-8-19(3)4/h8-11H,5-7H2,1-4H3,(H2,15,16,17,18)/t9-,10-,11-/m1/s1.
What are the key properties of N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 264.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(1R,3R,4R)-3,4-dimethylcyclohexyl]amino]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 124865228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).