2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H22N6S — CID 111557606

IUPAC2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1nnc2ccccn12)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C19H22N6S/c1-20-18(21-13-17-24-23-16-9-5-6-12-25(16)17)22-14-19(10-11-19)26-15-7-3-2-4-8-15/h2-9,12H,10-11,13-14H2,1H3,(H2,20,21,22)
InChIKeySCUIESKRCYYBLY-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.72
Rot. Bonds6

About 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111557606) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111557606
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1nnc2ccccn12)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C19H22N6S/c1-20-18(21-13-17-24-23-16-9-5-6-12-25(16)17)22-14-19(10-11-19)26-15-7-3-2-4-8-15/h2-9,12H,10-11,13-14H2,1H3,(H2,20,21,22)
InChIKeySCUIESKRCYYBLY-UHFFFAOYSA-N
XLogP2.72
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016245
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119149730
N,N-dimethyl-1-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569926
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111557155
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
2-methyl-1-[2-(N-methylanilino)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016143
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791499
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111557606) is 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(/NCc1nnc2ccccn12)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is SCUIESKRCYYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-20-18(21-13-17-24-23-16-9-5-6-12-25(16)17)22-14-19(10-11-19)26-15-7-3-2-4-8-15/h2-9,12H,10-11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 366.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111557606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).