2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C17H15N7S — CID 78833619

IUPAC2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESC=CCn1c(SCc2cn3cccnc3n2)nnc1-c1ccncc1
InChIInChI=1S/C17H15N7S/c1-2-9-24-15(13-4-7-18-8-5-13)21-22-17(24)25-12-14-11-23-10-3-6-19-16(23)20-14/h2-8,10-11H,1,9,12H2
InChIKeyVUBZSDLRHMIVOP-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.86
Rot. Bonds6

About 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 78833619) has the molecular formula C17H15N7S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID78833619
Molecular FormulaC17H15N7S
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESC=CCn1c(SCc2cn3cccnc3n2)nnc1-c1ccncc1
InChIInChI=1S/C17H15N7S/c1-2-9-24-15(13-4-7-18-8-5-13)21-22-17(24)25-12-14-11-23-10-3-6-19-16(23)20-14/h2-8,10-11H,1,9,12H2
InChIKeyVUBZSDLRHMIVOP-UHFFFAOYSA-N
XLogP2.86
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 20787305
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19730258
2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 78815809
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 78850645
2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 17307643
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylimidazo[1,2-a]pyridine
CID 112784428
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
CID 78840249
2-methyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 84601921
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 78833619) is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is C=CCn1c(SCc2cn3cccnc3n2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is VUBZSDLRHMIVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7S/c1-2-9-24-15(13-4-7-18-8-5-13)21-22-17(24)25-12-14-11-23-10-3-6-19-16(23)20-14/h2-8,10-11H,1,9,12H2.
What are the key properties of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 349.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 78833619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).